1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid

C13H20F3NO3 — CID 120666261

IUPAC1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(CC(=O)NC1(C(=O)O)CCCCC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(2,13(14,15)16)8-9(18)17-12(10(19)20)6-4-3-5-7-12/h3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAVUSXPUESLKACQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.87
Rot. Bonds4

About 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid

1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120666261) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120666261
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(CC(=O)NC1(C(=O)O)CCCCC1)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-11(2,13(14,15)16)8-9(18)17-12(10(19)20)6-4-3-5-7-12/h3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAVUSXPUESLKACQ-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(3-amino-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 64676761
1-[(6-amino-4,4-dimethylhexanoyl)amino]cyclohexane-1-carboxylic acid
CID 65292201
1-[(2-tert-butylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120512776
1-[(6-amino-4,4-dimethylhexanoyl)amino]cyclopentane-1-carboxylic acid
CID 65292395
1-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43351064
1-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176829
1-[[2-[1-(methylamino)cyclohexyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 65241928
4-(3,3,3-trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
1-(hexanoylamino)cycloheptane-1-carboxylic acid
CID 43341577
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
1-[[2-methyl-2-(methylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
CID 62846183
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid (CID 120666261) is 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid is CC(C)(CC(=O)NC1(C(=O)O)CCCCC1)C(F)(F)F.
What is the InChIKey of 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is AVUSXPUESLKACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-11(2,13(14,15)16)8-9(18)17-12(10(19)20)6-4-3-5-7-12/h3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid?
1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120666261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).