CAS 1234321-81-3

1 2D Structure

CAS 1234321-81-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

2.1.2 InChI

InChI=1S/C13H12F3NO3/c1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14/h4-6H,3H2,1-2H3,(H,17,18)/b9-5-

2.1.3 InChI Key

IZFJPBWBAPIUAN-UITAMQMPSA-N

2.1.4 Canonical SMILES

CC(=O)NC(=CC(=O)OC)CC1=CC(=C(C=C1F)F)F

2.1.5 Isomeric SMILES

CC(=O)N/C(=C\C(=O)OC)/CC1=CC(=C(C=C1F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1234321-81-3

2. Methyl 3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

3. (z)-methyl-3-n-acetylamino-4-(2,4,5-trifluorophenyl)but-2-enoate

4. Methyl (z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

5. Schembl2859258

6. Bcp16498

7. Mfcd20528894

8. Akos015837711

9. Zinc100084239

10. Bs-15038

11. Cs-0018892

12. A920605

13. (z)-methyl3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate

2.3 Create Date

2010-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂F₃NO₃
Molecular Weight	287.23 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.4
Heavy Atom Count	20
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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