2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid

C14H22F3NO3 — CID 104621999

IUPAC2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-2-5-9(13(20)21)8-18-12(19)10-6-3-4-7-11(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyRWFWWLMBBFMIEG-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.97
Rot. Bonds6

About 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid

2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid (PubChem CID 104621999) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
PubChem CID104621999
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-2-5-9(13(20)21)8-18-12(19)10-6-3-4-7-11(10)14(15,16)17/h9-11H,2-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyRWFWWLMBBFMIEG-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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
2-methyl-5-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682094
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541
2-phenyl-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 119254618
3-methoxy-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 103152560
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
N-(3-bromopentyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113497940
2-[[(2-methyloxolane-3-carbonyl)amino]methyl]pentanoic acid
CID 79758556
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697
2-[(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)methyl]pentanoic acid
CID 65223617
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621955

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid (CID 104621999) is 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid?
The InChIKey is RWFWWLMBBFMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-2-5-9(13(20)21)8-18-12(19)10-6-3-4-7-11(10)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]methyl]pentanoic acid?
2-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]pentanoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.97, 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]methyl]pentanoic acid is sourced from PubChem (CID 104621999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).