1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one

C11H10BrClF2O2 — CID 166641260

IUPAC1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(CBr)ccc1OC(F)F
InChIInChI=1S/C11H10BrClF2O2/c12-5-7-1-2-10(17-11(14)15)8(3-7)4-9(16)6-13/h1-3,11H,4-6H2
InChIKeyUFVWPMQKDXMVFD-UHFFFAOYSA-N
MW327.55 g/mol
LogP3.53
Rot. Bonds6

About 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one

1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one (PubChem CID 166641260) has the molecular formula C11H10BrClF2O2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
PubChem CID166641260
Molecular FormulaC11H10BrClF2O2
Molecular Weight327.55 g/mol
Exact Mass325.95
IUPAC Name1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1cc(CBr)ccc1OC(F)F
InChIInChI=1S/C11H10BrClF2O2/c12-5-7-1-2-10(17-11(14)15)8(3-7)4-9(16)6-13/h1-3,11H,4-6H2
InChIKeyUFVWPMQKDXMVFD-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
CID 131277844
1-chloro-3-[2-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 170836550
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070
1-bromo-3-[4-(chloromethyl)-3-(difluoromethoxy)phenyl]propan-2-one
CID 134624879
1-bromo-3-[2-(difluoromethoxy)-5-methoxyphenyl]propan-2-one
CID 134616094
1-bromo-3-[4-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-2-one
CID 134624892
1-chloro-3-[3-(difluoromethoxy)-2-sulfanylphenyl]propan-2-one
CID 170836749
1-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one (CID 166641260) is 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one is O=C(CCl)Cc1cc(CBr)ccc1OC(F)F.
What is the InChIKey of 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one?
The InChIKey is UFVWPMQKDXMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF2O2/c12-5-7-1-2-10(17-11(14)15)8(3-7)4-9(16)6-13/h1-3,11H,4-6H2.
What are the key properties of 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one?
1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one has a molecular weight of 327.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-(difluoromethoxy)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 166641260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).