1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one

C10H8Cl2F2O — CID 106867096

IUPAC1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
SMILESCc1ccc(CC(=O)C(F)(F)Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2F2O/c1-6-2-3-7(8(11)4-6)5-9(15)10(12,13)14/h2-4H,5H2,1H3
InChIKeyMITYONJLBXJUOF-UHFFFAOYSA-N
MW253.07 g/mol
LogP3.59
Rot. Bonds3

About 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one

1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one (PubChem CID 106867096) has the molecular formula C10H8Cl2F2O and a molecular weight of 253.07 g/mol. Its IUPAC name is 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
PubChem CID106867096
Molecular FormulaC10H8Cl2F2O
Molecular Weight253.07 g/mol
Exact Mass251.99
IUPAC Name1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
SMILESCc1ccc(CC(=O)C(F)(F)Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2F2O/c1-6-2-3-7(8(11)4-6)5-9(15)10(12,13)14/h2-4H,5H2,1H3
InChIKeyMITYONJLBXJUOF-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.07
LogP ≤ 53.59
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-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712
1-(2-chloro-4-methylphenyl)-3-ethoxy-3-ethylpentan-2-one
CID 106867133
1-(2-chloro-4-methylphenyl)-3-(diethylamino)-3-ethylpentan-2-one
CID 106867008
2-(2-chloro-4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 106865778
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
2-chloro-1-(2-chloro-5-methylphenyl)-2,2-difluoroethanone
CID 130136780
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 106865458
1-(5-chloro-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865288
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one?
The IUPAC name of 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one (CID 106867096) is 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one?
The canonical SMILES for 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one is Cc1ccc(CC(=O)C(F)(F)Cl)c(Cl)c1.
What is the InChIKey of 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one?
The InChIKey is MITYONJLBXJUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F2O/c1-6-2-3-7(8(11)4-6)5-9(15)10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one?
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one has a molecular weight of 253.07 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one is sourced from PubChem (CID 106867096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).