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

C10H8BrClF2O2 — CID 131314451

IUPAC1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(OC(F)F)c1Br
InChIInChI=1S/C10H8BrClF2O2/c1-5(15)9(12)6-3-2-4-7(8(6)11)16-10(13)14/h2-4,9-10H,1H3
InChIKeyXAMNDZJCWYYIPZ-UHFFFAOYSA-N
MW313.53 g/mol
LogP3.92
Rot. Bonds4

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

1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one (PubChem CID 131314451) has the molecular formula C10H8BrClF2O2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
PubChem CID131314451
Molecular FormulaC10H8BrClF2O2
Molecular Weight313.53 g/mol
Exact Mass311.94
IUPAC Name1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1cccc(OC(F)F)c1Br
InChIInChI=1S/C10H8BrClF2O2/c1-5(15)9(12)6-3-2-4-7(8(6)11)16-10(13)14/h2-4,9-10H,1H3
InChIKeyXAMNDZJCWYYIPZ-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 170837641
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 131320774
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308
1-bromo-1-[3-(difluoromethoxy)-2-methoxyphenyl]propan-2-one
CID 134615829
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
1-[2,3-bis(difluoromethyl)phenyl]-1-chloropropan-2-one
CID 166640473
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
1-[2-bromo-6-chloro-3-(difluoromethoxy)phenyl]ethanone
CID 131586322
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
1-(1-chloroethyl)-2-(difluoromethoxy)benzene
CID 43114935

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one (CID 131314451) is 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1cccc(OC(F)F)c1Br.
What is the InChIKey of 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one?
The InChIKey is XAMNDZJCWYYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O2/c1-5(15)9(12)6-3-2-4-7(8(6)11)16-10(13)14/h2-4,9-10H,1H3.
What are the key properties of 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one?
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one has a molecular weight of 313.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 131314451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).