2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone

C9H7Cl2FO — CID 130775332

IUPAC2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CCl)c(Cl)c1F
InChIInChI=1S/C9H7Cl2FO/c1-5-2-3-6(7(13)4-10)8(11)9(5)12/h2-3H,4H2,1H3
InChIKeyNHKPIPNHFCGVHY-UHFFFAOYSA-N
MW221.06 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone

2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone (PubChem CID 130775332) has the molecular formula C9H7Cl2FO and a molecular weight of 221.06 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
PubChem CID130775332
Molecular FormulaC9H7Cl2FO
Molecular Weight221.06 g/mol
Exact Mass219.99
IUPAC Name2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CCl)c(Cl)c1F
InChIInChI=1S/C9H7Cl2FO/c1-5-2-3-6(7(13)4-10)8(11)9(5)12/h2-3H,4H2,1H3
InChIKeyNHKPIPNHFCGVHY-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone 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

2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
2-chloro-1-(3-fluoro-2-iodo-4-methylphenyl)ethanone
CID 171011725
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
2-chloro-1-(6-chloro-2-fluoro-3-methylphenyl)ethanone
CID 130775413
2-chloro-1-(4-chloro-2-fluorophenyl)ethanone
CID 45081012
2-chloro-1-(2,3-difluoro-4-hydroxyphenyl)ethanone
CID 130769171
2-chloro-1-(2-fluoro-4-methoxy-3-methylphenyl)ethanone
CID 171018656
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
1-(2-bromo-3-hydroxy-4-methylphenyl)-2-chloroethanone
CID 171007223
N-[3-(2-chloroacetyl)-2,6-difluorophenyl]acetamide
CID 138485796

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone (CID 130775332) is 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)CCl)c(Cl)c1F.
What is the InChIKey of 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone?
The InChIKey is NHKPIPNHFCGVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO/c1-5-2-3-6(7(13)4-10)8(11)9(5)12/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone?
2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone has a molecular weight of 221.06 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 130775332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).