3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid

C12H10ClF3O2 — CID 170500039

IUPAC3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C=CCCCl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10ClF3O2/c13-4-2-1-3-8-5-9(11(17)18)7-10(6-8)12(14,15)16/h1,3,5-7H,2,4H2,(H,17,18)
InChIKeyWFVKKUMVGGPCLU-UHFFFAOYSA-N
MW278.66 g/mol
LogP4.05
Rot. Bonds4

About 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid

3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 170500039) has the molecular formula C12H10ClF3O2 and a molecular weight of 278.66 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
PubChem CID170500039
Molecular FormulaC12H10ClF3O2
Molecular Weight278.66 g/mol
Exact Mass278.03
IUPAC Name3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C=CCCCl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10ClF3O2/c13-4-2-1-3-8-5-9(11(17)18)7-10(6-8)12(14,15)16/h1,3,5-7H,2,4H2,(H,17,18)
InChIKeyWFVKKUMVGGPCLU-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic 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 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid (CID 170500039) is 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C=CCCCl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is WFVKKUMVGGPCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O2/c13-4-2-1-3-8-5-9(11(17)18)7-10(6-8)12(14,15)16/h1,3,5-7H,2,4H2,(H,17,18).
What are the key properties of 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 278.66 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170500039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).