2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

C12H18F3NO3 — CID 112700765

IUPAC2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-2-9(11(18)19)16-10(17)7-5-3-4-6-8(7)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQSWFOYZCVOYVNL-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.33
Rot. Bonds4

About 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 112700765) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID112700765
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-2-9(11(18)19)16-10(17)7-5-3-4-6-8(7)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQSWFOYZCVOYVNL-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
CID 104544073
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113434021
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 104621999
2-[(2-cyclohexylcyclopropanecarbonyl)amino]butanoic acid
CID 119223837
N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113497940

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 112700765) is 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is CCC(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is QSWFOYZCVOYVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-2-9(11(18)19)16-10(17)7-5-3-4-6-8(7)12(13,14)15/h7-9H,2-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 112700765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).