3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride

C14H7ClF4O — CID 134620216

IUPAC3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C14H7ClF4O/c15-13(20)9-4-5-11(12(16)7-9)8-2-1-3-10(6-8)14(17,18)19/h1-7H
InChIKeyCICKBVXCSDVQGL-UHFFFAOYSA-N
MW302.65 g/mol
LogP4.89
Rot. Bonds2

About 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride

3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride (PubChem CID 134620216) has the molecular formula C14H7ClF4O and a molecular weight of 302.65 g/mol. Its IUPAC name is 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride.

Molecular Properties

Compound Name3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
PubChem CID134620216
Molecular FormulaC14H7ClF4O
Molecular Weight302.65 g/mol
Exact Mass302.01
IUPAC Name3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C14H7ClF4O/c15-13(20)9-4-5-11(12(16)7-9)8-2-1-3-10(6-8)14(17,18)19/h1-7H
InChIKeyCICKBVXCSDVQGL-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride?
The IUPAC name of 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride (CID 134620216) is 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride.
What is the SMILES notation for 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride?
The canonical SMILES for 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride is O=C(Cl)c1ccc(-c2cccc(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride?
The InChIKey is CICKBVXCSDVQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4O/c15-13(20)9-4-5-11(12(16)7-9)8-2-1-3-10(6-8)14(17,18)19/h1-7H.
What are the key properties of 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride?
3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride has a molecular weight of 302.65 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride is sourced from PubChem (CID 134620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).