1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one

C11H11ClF2O — CID 131413916

IUPAC1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CCl)cc(C(F)F)c1
InChIInChI=1S/C11H11ClF2O/c1-7(15)2-8-3-9(6-12)5-10(4-8)11(13)14/h3-5,11H,2,6H2,1H3
InChIKeyUMEYYZIUHVXTAI-UHFFFAOYSA-N
MW232.66 g/mol
LogP3.49
Rot. Bonds4

About 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one

1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one (PubChem CID 131413916) has the molecular formula C11H11ClF2O and a molecular weight of 232.66 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
PubChem CID131413916
Molecular FormulaC11H11ClF2O
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CCl)cc(C(F)F)c1
InChIInChI=1S/C11H11ClF2O/c1-7(15)2-8-3-9(6-12)5-10(4-8)11(13)14/h3-5,11H,2,6H2,1H3
InChIKeyUMEYYZIUHVXTAI-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 53.49
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-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 131096497
1-[3-amino-5-(chloromethyl)phenyl]propan-2-one
CID 131010312
1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 118832375
ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
CID 134645122
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
1-[3-(1-fluoroethyl)phenyl]propan-2-one
CID 84657401
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 166641045
1-(chloromethyl)-3-(difluoromethyl)benzene
CID 83854596
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
CID 66898502
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
1-bromo-3-[3-(difluoromethyl)-5-methoxyphenyl]propan-2-one
CID 134616465

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one (CID 131413916) is 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one is CC(=O)Cc1cc(CCl)cc(C(F)F)c1.
What is the InChIKey of 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one?
The InChIKey is UMEYYZIUHVXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O/c1-7(15)2-8-3-9(6-12)5-10(4-8)11(13)14/h3-5,11H,2,6H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one?
1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one has a molecular weight of 232.66 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 131413916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).