1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one

C11H10BrClF2O — CID 131584651

IUPAC1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(C(F)F)cc1CCl
InChIInChI=1S/C11H10BrClF2O/c12-5-10(16)4-7-1-2-8(11(14)15)3-9(7)6-13/h1-3,11H,4-6H2
InChIKeyXLBXCTZOXKBHEQ-UHFFFAOYSA-N
MW311.55 g/mol
LogP3.87
Rot. Bonds5

About 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one

1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one (PubChem CID 131584651) has the molecular formula C11H10BrClF2O and a molecular weight of 311.55 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
PubChem CID131584651
Molecular FormulaC11H10BrClF2O
Molecular Weight311.55 g/mol
Exact Mass309.96
IUPAC Name1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(C(F)F)cc1CCl
InChIInChI=1S/C11H10BrClF2O/c12-5-10(16)4-7-1-2-8(11(14)15)3-9(7)6-13/h1-3,11H,4-6H2
InChIKeyXLBXCTZOXKBHEQ-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.55
LogP ≤ 53.87
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-bromo-3-[4-bromo-2-(chloromethyl)phenyl]propan-2-one
CID 131323890
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616058
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452
1-bromo-3-[3-(difluoromethyl)phenyl]propan-2-one
CID 134616468
1-chloro-3-[5-(difluoromethyl)-2-iodophenyl]propan-2-one
CID 170836922
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
1-bromo-3-[2-(difluoromethyl)-4-methylphenyl]propan-2-one
CID 134616126
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one (CID 131584651) is 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1ccc(C(F)F)cc1CCl.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one?
The InChIKey is XLBXCTZOXKBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF2O/c12-5-10(16)4-7-1-2-8(11(14)15)3-9(7)6-13/h1-3,11H,4-6H2.
What are the key properties of 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one?
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one has a molecular weight of 311.55 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 131584651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).