3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid

C11H14F3NO3 — CID 138057762

IUPAC3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)C1CC=CCC1)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)8(6-9(16)17)15-10(18)7-4-2-1-3-5-7/h1-2,7-8H,3-6H2,(H,15,18)(H,16,17)
InChIKeyINGZZNRSXRWGAS-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.86
Rot. Bonds4

About 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid

3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 138057762) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid
PubChem CID138057762
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)C1CC=CCC1)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)8(6-9(16)17)15-10(18)7-4-2-1-3-5-7/h1-2,7-8H,3-6H2,(H,15,18)(H,16,17)
InChIKeyINGZZNRSXRWGAS-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 57316927
methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 130390934
(1R)-cyclohex-3-ene-1-carboxylic acid;N-[(1R)-cyclohex-3-en-1-yl]-2,2,2-trifluoroacetamide
CID 159343397
4-[[(2,2,2-Trifluoroacetyl)amino]methyl]cyclohex-2-ene-1-carboxylic acid
CID 166831060
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
6-(3,3,3-Trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63226613
(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 93034388
2-[(Cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103245483
(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103837153
N-(2,2-difluoro-3-hydroxypropyl)cyclohex-3-ene-1-carboxamide
CID 104857134
(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962620
(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106290335

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid (CID 138057762) is 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid is O=C(O)CC(NC(=O)C1CC=CCC1)C(F)(F)F.
What is the InChIKey of 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is INGZZNRSXRWGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)8(6-9(16)17)15-10(18)7-4-2-1-3-5-7/h1-2,7-8H,3-6H2,(H,15,18)(H,16,17).
What are the key properties of 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid?
3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-ene-1-carbonylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 138057762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).