2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone

C10H9ClF2O — CID 91636142

IUPAC2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
SMILESCc1ccc(C(=O)C(F)(F)Cl)cc1C
InChIInChI=1S/C10H9ClF2O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyBBFNLRMQAGTDAM-UHFFFAOYSA-N
MW218.63 g/mol
LogP3.32
Rot. Bonds2

About 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone

2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone (PubChem CID 91636142) has the molecular formula C10H9ClF2O and a molecular weight of 218.63 g/mol. Its IUPAC name is 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
PubChem CID91636142
Molecular FormulaC10H9ClF2O
Molecular Weight218.63 g/mol
Exact Mass218.03
IUPAC Name2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
SMILESCc1ccc(C(=O)C(F)(F)Cl)cc1C
InChIInChI=1S/C10H9ClF2O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h3-5H,1-2H3
InChIKeyBBFNLRMQAGTDAM-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.63
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone 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-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
1-(3,4-dimethylphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446937
3,4-dimethylbenzoyl chloride;methane
CID 155746404
2-amino-1-(3,4-dimethylphenyl)-2-ethylbutan-1-one
CID 116592692
2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone
CID 91658436
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
chloro 3,4-dimethylbenzoate
CID 174727966
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146005832
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone?
The IUPAC name of 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone (CID 91636142) is 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone?
The canonical SMILES for 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone is Cc1ccc(C(=O)C(F)(F)Cl)cc1C.
What is the InChIKey of 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone?
The InChIKey is BBFNLRMQAGTDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h3-5H,1-2H3.
What are the key properties of 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone?
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone has a molecular weight of 218.63 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 91636142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).