2-chloro-3-(trifluoromethyl)benzoyl chloride

C8H3Cl2F3O — CID 3827633

IUPAC2-chloro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H
InChIKeyPKEMXTIVOBWBNO-UHFFFAOYSA-N
MW243.01 g/mol
LogP3.74
Rot. Bonds1

About 2-chloro-3-(trifluoromethyl)benzoyl chloride

2-chloro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 3827633) has the molecular formula C8H3Cl2F3O and a molecular weight of 243.01 g/mol. Its IUPAC name is 2-chloro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-chloro-3-(trifluoromethyl)benzoyl chloride
PubChem CID3827633
Molecular FormulaC8H3Cl2F3O
Molecular Weight243.01 g/mol
Exact Mass241.95
IUPAC Name2-chloro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H
InChIKeyPKEMXTIVOBWBNO-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.01
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-chloro-3-(trifluoromethyl)benzoyl chloride (CID 3827633) is 2-chloro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-chloro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-chloro-3-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is PKEMXTIVOBWBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H.
What are the key properties of 2-chloro-3-(trifluoromethyl)benzoyl chloride?
2-chloro-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 243.01 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 3827633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).