1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one

C10H8ClF3O — CID 105373359

IUPAC1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
SMILESCc1ccc(F)cc1CC(=O)C(F)(F)Cl
InChIInChI=1S/C10H8ClF3O/c1-6-2-3-8(12)4-7(6)5-9(15)10(11,13)14/h2-4H,5H2,1H3
InChIKeyFGUKAGUNSBSRBR-UHFFFAOYSA-N
MW236.62 g/mol
LogP3.08
Rot. Bonds3

About 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one

1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one (PubChem CID 105373359) has the molecular formula C10H8ClF3O and a molecular weight of 236.62 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
PubChem CID105373359
Molecular FormulaC10H8ClF3O
Molecular Weight236.62 g/mol
Exact Mass236.02
IUPAC Name1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
SMILESCc1ccc(F)cc1CC(=O)C(F)(F)Cl
InChIInChI=1S/C10H8ClF3O/c1-6-2-3-8(12)4-7(6)5-9(15)10(11,13)14/h2-4H,5H2,1H3
InChIKeyFGUKAGUNSBSRBR-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.62
LogP ≤ 53.08
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

3-(diethylamino)-3-ethyl-1-(5-fluoro-2-methylphenyl)pentan-2-one
CID 105373295
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712
1-(5-fluoro-2-methylphenyl)but-3-en-2-one
CID 103453632
1-(4-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373147
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
CID 106867096
3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
CID 105372913
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510
2-(5-fluoro-2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 105373149
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(2,6-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373192
1-(2-bromo-5-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376889
1-(5-fluoro-2-methylphenyl)-5-hydroxypentan-2-one
CID 106677668

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one (CID 105373359) is 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one is Cc1ccc(F)cc1CC(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one?
The InChIKey is FGUKAGUNSBSRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O/c1-6-2-3-8(12)4-7(6)5-9(15)10(11,13)14/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one?
1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one has a molecular weight of 236.62 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one is sourced from PubChem (CID 105373359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).