2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone

C9H6Cl2F2O — CID 91658436

IUPAC2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone
SMILESCc1cc(Cl)ccc1C(=O)C(F)(F)Cl
InChIInChI=1S/C9H6Cl2F2O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
InChIKeyNGOBSALZRFCNAR-UHFFFAOYSA-N
MW239.05 g/mol
LogP3.66
Rot. Bonds2

About 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone

2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone (PubChem CID 91658436) has the molecular formula C9H6Cl2F2O and a molecular weight of 239.05 g/mol. Its IUPAC name is 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone
PubChem CID91658436
Molecular FormulaC9H6Cl2F2O
Molecular Weight239.05 g/mol
Exact Mass237.98
IUPAC Name2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone
SMILESCc1cc(Cl)ccc1C(=O)C(F)(F)Cl
InChIInChI=1S/C9H6Cl2F2O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3
InChIKeyNGOBSALZRFCNAR-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.05
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
CID 2757718
2-chloro-1-(2,4-dichlorophenyl)-2,2-difluoroethanone
CID 130477601
(4-chloro-2-methylphenyl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 67720132
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-chloro-1-(2-chloro-5-methylphenyl)-2,2-difluoroethanone
CID 130136780
(2-chloro-4-fluorophenyl)-(4-chloro-2-methylphenyl)methanone
CID 146005847
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
(4-chloro-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 55181742
(4-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 43160123
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone?
The IUPAC name of 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone (CID 91658436) is 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone?
The canonical SMILES for 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone is Cc1cc(Cl)ccc1C(=O)C(F)(F)Cl.
What is the InChIKey of 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone?
The InChIKey is NGOBSALZRFCNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2O/c1-5-4-6(10)2-3-7(5)8(14)9(11,12)13/h2-4H,1H3.
What are the key properties of 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone?
2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone has a molecular weight of 239.05 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloro-2-methylphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 91658436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).