2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid

C11H15F3O2 — CID 68986516

IUPAC2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(=CC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C11H15F3O2/c12-11(13,14)7-9(10(15)16)6-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,15,16)
InChIKeyQKDFFPMPLJOSEI-UHFFFAOYSA-N
MW236.23 g/mol
LogP3.53
Rot. Bonds3

About 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid

2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid (PubChem CID 68986516) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid
PubChem CID68986516
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(=CC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C11H15F3O2/c12-11(13,14)7-9(10(15)16)6-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,15,16)
InChIKeyQKDFFPMPLJOSEI-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(cyclohexylmethylidene)-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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid (CID 68986516) is 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid is O=C(O)C(=CC1CCCCC1)CC(F)(F)F.
What is the InChIKey of 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid?
The InChIKey is QKDFFPMPLJOSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c12-11(13,14)7-9(10(15)16)6-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,15,16).
What are the key properties of 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid?
2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid has a molecular weight of 236.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylidene)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 68986516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).