2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid

C12H12F3NO3 — CID 79749348

IUPAC2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO3/c1-3-8(12(18)19)16(2)11(17)6-4-5-7(13)10(15)9(6)14/h4-5,8H,3H2,1-2H3,(H,18,19)
InChIKeyJUSVCRCJPXNIFU-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.04
Rot. Bonds4

About 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid

2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid (PubChem CID 79749348) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
PubChem CID79749348
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO3/c1-3-8(12(18)19)16(2)11(17)6-4-5-7(13)10(15)9(6)14/h4-5,8H,3H2,1-2H3,(H,18,19)
InChIKeyJUSVCRCJPXNIFU-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601
2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 65101524
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
2,3,4-trifluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67489578
2-[(5-fluoropyridine-2-carbonyl)-methylamino]butanoic acid
CID 104638217
N-(2-amino-2-oxoethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 82086017
2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
CID 115297308
N-(cyanomethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 79017323
2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62811705
(2S)-2-[methyl-[2-(1,2,4-triazol-4-yl)benzoyl]amino]butanoic acid
CID 125448412
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-methylamino]butanoic acid
CID 114608775

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid (CID 79749348) is 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is JUSVCRCJPXNIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-3-8(12(18)19)16(2)11(17)6-4-5-7(13)10(15)9(6)14/h4-5,8H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid?
2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 79749348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).