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CAS 188416-35-5
PharmaCompass
CAS 188416-35-5
Also known as: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride, 188416-35-5, Ak-59614, Ctk8b4562, Dtxsid40657714, Anw-45482
Molecular Formula
C14H13Cl2F3N2O
Molecular Weight
353.166  g/mol
InChI Key
KNFRQNVARBDXRG-UHFFFAOYSA-N

1 2D Structure

CAS 188416-35-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;hydrochloride
2.1.2 InChI
InChI=1S/C14H12ClF3N2O.ClH/c1-7(12-11(18)13(15)20-6-19-12)14(2,21)9-4-3-8(16)5-10(9)17;/h3-7,21H,1-2H3;1H
2.1.3 InChI Key
KNFRQNVARBDXRG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C1=C(C(=NC=N1)Cl)F)C(C)(C2=C(C=C(C=C2)F)F)O.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol Hydrochloride

2. 188416-35-5

3. Ak-59614

4. Ctk8b4562

5. Dtxsid40657714

6. Anw-45482

7. Akos015998846

8. Am84649

9. An-8239

10. Ls41049

11. Tc-134227

12. 4ch-009680

13. St24028317

14. A24986

15. I01-3344

16. 3-(6-chloro-5-fluoro-pyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol Hydrochloride

17. (2r,3s/2s,3r)-3-(4-chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol- 1-yl)-2- Butanol Hydrochloride;(2r,3s/2s,3r)-3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol- 1-yl)-2- Butanol Hydrochloride

18. 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol--hydrogen Chloride (1/1)

2.3 Create Date
2009-09-01
3 Chemical and Physical Properties
Molecular Weight 353.166 g/mol
Molecular Formula C14H13Cl2F3N2O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass352.036 g/mol
Monoisotopic Mass352.036 g/mol
Topological Polar Surface Area46 A^2
Heavy Atom Count22
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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