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'}

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Related Compounds

1-chloro-3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzene
CID 170499630
3-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466368
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170501796
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484042
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-5-(trifluoromethyl)benzoic acid
CID 170493168
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477050
3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476796
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
CID 170487170
5-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 171372447
5-(4-chlorobut-1-enyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170499793

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).