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CAS 915095-84-0
Also known as: 915095-84-0, U6vk5xr83j, (s)-(5-bromo-2-chlorophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone, Schembl2864061, (5-bromo-2-chlorophenyl)-(4-((3s)-oxolan-3-yl)oxyphenyl)methanone, Methanone, (5-bromo-2-chlorophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)-
Molecular Formula
C17H14BrClO3
Molecular Weight
381.6  g/mol
InChI Key
DGMVPGOZCCHBQI-AWEZNQCLSA-N
FDA UNII
U6VK5XR83J

1 2D Structure

CAS 915095-84-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(5-bromo-2-chlorophenyl)-[4-[(3S)-oxolan-3-yl]oxyphenyl]methanone
2.1.2 InChI
InChI=1S/C17H14BrClO3/c18-12-3-6-16(19)15(9-12)17(20)11-1-4-13(5-2-11)22-14-7-8-21-10-14/h1-6,9,14H,7-8,10H2/t14-/m0/s1
2.1.3 InChI Key
DGMVPGOZCCHBQI-AWEZNQCLSA-N
2.1.4 Canonical SMILES
C1COCC1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)Br)Cl
2.1.5 Isomeric SMILES
C1COC[C@H]1OC2=CC=C(C=C2)C(=O)C3=C(C=CC(=C3)Br)Cl
2.2 Other Identifiers
2.2.1 UNII
U6VK5XR83J
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 915095-84-0

2. U6vk5xr83j

3. (s)-(5-bromo-2-chlorophenyl)(4-(tetrahydrofuran-3-yloxy)phenyl)methanone

4. Schembl2864061

5. (5-bromo-2-chlorophenyl)-(4-((3s)-oxolan-3-yl)oxyphenyl)methanone

6. Methanone, (5-bromo-2-chlorophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)-

7. Unii-u6vk5xr83j

8. Empagliflozin 5-bromo Keto Analog

9. Ac-29162

10. Ak144267

11. Db-092433

12. Cs-0166100

13. F75628

14. (5-bromo-2-chlorophenyl)(4-(((3s)-tetrahydro-3-furanyl)oxy)phenyl)methanone

15. (s)-(5-bromo-2-chlorophenyl)(4-((tetrahydrofuran-3-yl)oxy)phenyl)methanone? (empagliflozin Impurity

2.4 Create Date
2012-08-20
3 Chemical and Physical Properties
Molecular Weight 381.6 g/mol
Molecular Formula C17H14BrClO3
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass379.98148 g/mol
Monoisotopic Mass379.98148 g/mol
Topological Polar Surface Area35.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity384
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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