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

C14H22F3NO3 — CID 104544073

IUPAC2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-2-3-8-11(13(20)21)18-12(19)9-6-4-5-7-10(9)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQMCIHVVKAXXYEY-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.11
Rot. Bonds6

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

2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 104544073) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID104544073
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-2-3-8-11(13(20)21)18-12(19)9-6-4-5-7-10(9)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQMCIHVVKAXXYEY-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.11
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]butanoic acid
CID 112700765
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 104621999
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955
2-[(2-methyloxolane-3-carbonyl)amino]hexanoic acid
CID 79750914
(2S)-2-(cyclopent-3-ene-1-carbonylamino)hexanoic acid
CID 107144689
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
2-[(2-cyclopentylacetyl)amino]hexanoic acid
CID 60657212

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid (CID 104544073) is 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid is CCCCC(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is QMCIHVVKAXXYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-2-3-8-11(13(20)21)18-12(19)9-6-4-5-7-10(9)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid?
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 309.33 g/mol, XLogP of 3.11, 6 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]hexanoic acid is sourced from PubChem (CID 104544073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).