2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid

C12H12F3NO3 — CID 43387176

IUPAC2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-9(11(18)19)16-10(17)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyLMCMLWKIYFKXRD-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.30
Rot. Bonds4

About 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid

2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 43387176) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID43387176
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-9(11(18)19)16-10(17)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyLMCMLWKIYFKXRD-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 7936459

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 43387176) is 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid is CCC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is LMCMLWKIYFKXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-9(11(18)19)16-10(17)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid?
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 43387176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).