2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone

C9H7ClF2O — CID 13240543

IUPAC2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)Cl)cc1
InChIInChI=1S/C9H7ClF2O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3
InChIKeyOZYGMZLILGYXLF-UHFFFAOYSA-N
MW204.60 g/mol
LogP3.01
Rot. Bonds2

About 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone

2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone (PubChem CID 13240543) has the molecular formula C9H7ClF2O and a molecular weight of 204.60 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
PubChem CID13240543
Molecular FormulaC9H7ClF2O
Molecular Weight204.60 g/mol
Exact Mass204.02
IUPAC Name2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)Cl)cc1
InChIInChI=1S/C9H7ClF2O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3
InChIKeyOZYGMZLILGYXLF-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.60
LogP ≤ 53.01
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

2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-chloro-1-(2-chloro-5-methylphenyl)-2,2-difluoroethanone
CID 130136780
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
2-chloro-2-iodo-1-(4-methylphenyl)-2-methylsulfonylethanone
CID 102549712
2-chloro-2,2-difluoro-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 171367486
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone (CID 13240543) is 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C(F)(F)Cl)cc1.
What is the InChIKey of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone?
The InChIKey is OZYGMZLILGYXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone?
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone has a molecular weight of 204.60 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 13240543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).