3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

C14H22F3NO3 — CID 104621955

IUPAC3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-13(2,3)10(12(20)21)18-11(19)8-6-4-5-7-9(8)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyONSDDDWTCAPVDX-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.97
Rot. Bonds3

About 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid

3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 104621955) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
PubChem CID104621955
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
SMILESCC(C)(C)C(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-13(2,3)10(12(20)21)18-11(19)8-6-4-5-7-9(8)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyONSDDDWTCAPVDX-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3,3-dimethylbutanoic acid
CID 103927341
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
(2R)-2-(bicyclo[4.1.0]heptane-7-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926722
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
methyl 3-methyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoate
CID 104622523
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113434021
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-(oxane-2-carbonylamino)butanoic acid
CID 55047706

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid (CID 104621955) is 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is CC(C)(C)C(NC(=O)C1CCCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is ONSDDDWTCAPVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-13(2,3)10(12(20)21)18-11(19)8-6-4-5-7-9(8)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid?
3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 104621955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).