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2D Structure
Also known as: 881995-70-6, Methyl (z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate, Schembl742800, Schembl2861837, Amy10656, Zinc95496246
Molecular Formula
C11H10F3NO2
Molecular Weight
245.20  g/mol
InChI Key
XKJLQAJESSUVAA-DAXSKMNVSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
2.1.2 InChI
InChI=1S/C11H10F3NO2/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3-5H,2,15H2,1H3/b7-4-
2.1.3 InChI Key
XKJLQAJESSUVAA-DAXSKMNVSA-N
2.1.4 Canonical SMILES
COC(=O)C=C(CC1=CC(=C(C=C1F)F)F)N
2.1.5 Isomeric SMILES
COC(=O)/C=C(/CC1=CC(=C(C=C1F)F)F)\N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 881995-70-6

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

3. Schembl742800

4. Schembl2861837

5. Amy10656

6. Zinc95496246

7. Akos030525017

8. Cs-0165434

9. (z)-methyl3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

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

11. (z)-methyl-3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate

12. (z)-3-amino-4-(2,4,5-trifluorophenyl)-2-butenoic Acid Methyl Ester

13. (z)-methyl 3-amino-4-(2,4,5-trifluorophenyl)but-2-enoate? (sitagliptin Impurity Pound(c)

14. 1402237-72-2

2.3 Create Date
2011-01-03
3 Chemical and Physical Properties
Molecular Weight 245.20 g/mol
Molecular Formula C11H10F3NO2
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area52.3
Heavy Atom Count17
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1