2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid

C12H11F4NO3 — CID 119358734

IUPAC2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H11F4NO3/c1-6(11(19)20)17(2)10(18)8-4-3-7(13)5-9(8)12(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKeyGVJFXTJVJDOEPD-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.39
Rot. Bonds3

About 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid

2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid (PubChem CID 119358734) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
PubChem CID119358734
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H11F4NO3/c1-6(11(19)20)17(2)10(18)8-4-3-7(13)5-9(8)12(14,15)16/h3-6H,1-2H3,(H,19,20)
InChIKeyGVJFXTJVJDOEPD-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 67772416
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
2-[(2-chloro-4,5-difluorobenzoyl)-methylamino]propanoic acid
CID 62626388
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
CID 122107523
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841
2-[[5-(4-fluorophenyl)-4-methylthiophene-2-carbonyl]-methylamino]propanoic acid
CID 119358764
2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637544
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid (CID 119358734) is 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is GVJFXTJVJDOEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-6(11(19)20)17(2)10(18)8-4-3-7(13)5-9(8)12(14,15)16/h3-6H,1-2H3,(H,19,20).
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid?
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 293.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119358734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).