4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid

C11H8ClF3O2 — CID 170484042

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3O2/c12-9-5-7(2-1-3-10(16)17)4-8(6-9)11(13,14)15/h1-2,4-6H,3H2,(H,16,17)
InChIKeyQPHLMWSBPPKDMO-UHFFFAOYSA-N
MW264.63 g/mol
LogP3.85
Rot. Bonds3

About 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid

4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid (PubChem CID 170484042) has the molecular formula C11H8ClF3O2 and a molecular weight of 264.63 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
PubChem CID170484042
Molecular FormulaC11H8ClF3O2
Molecular Weight264.63 g/mol
Exact Mass264.02
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3O2/c12-9-5-7(2-1-3-10(16)17)4-8(6-9)11(13,14)15/h1-2,4-6H,3H2,(H,16,17)
InChIKeyQPHLMWSBPPKDMO-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465954
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477050
1-chloro-3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzene
CID 170499630
1-(4-bromobut-1-enyl)-3-chloro-5-(trifluoromethyl)benzene
CID 170497935
3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482204
1-chloro-3-(trifluoromethyl)-5-(3,3,3-trifluoroprop-1-enyl)benzene
CID 123239605
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
4-(5-chloro-3-pyridinyl)but-3-enoic acid
CID 170483048
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
3-(4-methoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170501796
3-(4-chlorobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170500039

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid (CID 170484042) is 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid is O=C(O)CC=Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid?
The InChIKey is QPHLMWSBPPKDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O2/c12-9-5-7(2-1-3-10(16)17)4-8(6-9)11(13,14)15/h1-2,4-6H,3H2,(H,16,17).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid?
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid has a molecular weight of 264.63 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 170484042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).