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

C14H7ClF4O2 — CID 134620203

IUPAC3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1
InChIInChI=1S/C14H7ClF4O2/c15-13(20)9-4-5-11(12(16)7-9)8-2-1-3-10(6-8)21-14(17,18)19/h1-7H
InChIKeySEVCMTWYUJRJAF-UHFFFAOYSA-N
MW318.65 g/mol
LogP4.77
Rot. Bonds3

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

3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride (PubChem CID 134620203) has the molecular formula C14H7ClF4O2 and a molecular weight of 318.65 g/mol. Its IUPAC name is 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride.

Molecular Properties

Compound Name3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride
PubChem CID134620203
Molecular FormulaC14H7ClF4O2
Molecular Weight318.65 g/mol
Exact Mass318.01
IUPAC Name3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1
InChIInChI=1S/C14H7ClF4O2/c15-13(20)9-4-5-11(12(16)7-9)8-2-1-3-10(6-8)21-14(17,18)19/h1-7H
InChIKeySEVCMTWYUJRJAF-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302
3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620216
2-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-2-hydroxyacetic acid
CID 118818733
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
2-chloro-3-[3-(trifluoromethoxy)phenyl]benzoyl chloride
CID 134619623
5-chloro-2-[3-(trifluoromethoxy)phenyl]benzamide
CID 134627963
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
5-fluoro-2-[3-(trifluoromethoxy)phenyl]phenol
CID 79018315
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride?
The IUPAC name of 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride (CID 134620203) is 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride.
What is the SMILES notation for 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride?
The canonical SMILES for 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride is O=C(Cl)c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride?
The InChIKey is SEVCMTWYUJRJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4O2/c15-13(20)9-4-5-11(12(16)7-9)8-2-1-3-10(6-8)21-14(17,18)19/h1-7H.
What are the key properties of 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride?
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride has a molecular weight of 318.65 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoyl chloride is sourced from PubChem (CID 134620203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).