3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride

C14H7Cl2F3O2 — CID 134629860

IUPAC3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride
SMILESO=C(Cl)c1cc(Cl)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H7Cl2F3O2/c15-11-6-9(5-10(7-11)13(16)20)8-1-3-12(4-2-8)21-14(17,18)19/h1-7H
InChIKeyQAOCTEVECHVYTG-UHFFFAOYSA-N
MW335.11 g/mol
LogP5.28
Rot. Bonds3

About 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride

3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride (PubChem CID 134629860) has the molecular formula C14H7Cl2F3O2 and a molecular weight of 335.11 g/mol. Its IUPAC name is 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride.

Molecular Properties

Compound Name3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride
PubChem CID134629860
Molecular FormulaC14H7Cl2F3O2
Molecular Weight335.11 g/mol
Exact Mass333.98
IUPAC Name3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride
SMILESO=C(Cl)c1cc(Cl)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H7Cl2F3O2/c15-11-6-9(5-10(7-11)13(16)20)8-1-3-12(4-2-8)21-14(17,18)19/h1-7H
InChIKeyQAOCTEVECHVYTG-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.11
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoyl chloride
CID 118845542
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
1-(bromomethyl)-3-chloro-5-[4-(trifluoromethoxy)phenyl]benzene
CID 134625654
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanamine
CID 134629862
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119016233

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride?
The IUPAC name of 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride (CID 134629860) is 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride.
What is the SMILES notation for 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride?
The canonical SMILES for 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride is O=C(Cl)c1cc(Cl)cc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride?
The InChIKey is QAOCTEVECHVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3O2/c15-11-6-9(5-10(7-11)13(16)20)8-1-3-12(4-2-8)21-14(17,18)19/h1-7H.
What are the key properties of 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride?
3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride has a molecular weight of 335.11 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(trifluoromethoxy)phenyl]benzoyl chloride is sourced from PubChem (CID 134629860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).