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

C12H12F3NO3 — CID 79749423

IUPAC2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-6(12(18)19)5-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4,6H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyAPZTWYUAOBSKGN-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.94
Rot. Bonds5

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

2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid (PubChem CID 79749423) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
PubChem CID79749423
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-6(12(18)19)5-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4,6H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyAPZTWYUAOBSKGN-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid
CID 65218696
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
2,3,4-trifluoro-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120827825
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
2-[[(2,6-dimethylpyridine-3-carbonyl)amino]methyl]butanoic acid
CID 65217615
2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate
CID 126822059
N-(1-aminopentan-3-yl)-2,3,4-trifluorobenzamide
CID 79749483
N-(4-chloropentyl)-2,3,4-trifluorobenzamide
CID 106129404

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid (CID 79749423) is 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid?
The InChIKey is APZTWYUAOBSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-6(12(18)19)5-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4,6H,2,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid?
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 79749423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).