2-bromo-1-[2-(difluoromethyl)phenyl]ethanone

C9H7BrF2O — CID 177183939

IUPAC2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccccc1C(F)F
InChIInChI=1S/C9H7BrF2O/c10-5-8(13)6-3-1-2-4-7(6)9(11)12/h1-4,9H,5H2
InChIKeyBGOWNSFJKZKRLT-UHFFFAOYSA-N
MW249.05 g/mol
LogP3.20
Rot. Bonds3

About 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone

2-bromo-1-[2-(difluoromethyl)phenyl]ethanone (PubChem CID 177183939) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
PubChem CID177183939
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccccc1C(F)F
InChIInChI=1S/C9H7BrF2O/c10-5-8(13)6-3-1-2-4-7(6)9(11)12/h1-4,9H,5H2
InChIKeyBGOWNSFJKZKRLT-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 53.20
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

2-[2-(2-bromoacetyl)phenyl]propanoic acid
CID 87997293
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
2-bromo-1-[2-(2,2-difluoroethoxy)phenyl]ethanone
CID 99769831
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
2-amino-1-[2-(difluoromethyl)phenyl]propan-1-one
CID 84668702
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228
2-bromo-1-(2-bromo-3-hydroxyphenyl)ethanone
CID 130883630
3-bromo-1-[4-bromo-2-(difluoromethyl)phenyl]propan-1-one
CID 134623103

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone (CID 177183939) is 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone is O=C(CBr)c1ccccc1C(F)F.
What is the InChIKey of 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone?
The InChIKey is BGOWNSFJKZKRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O/c10-5-8(13)6-3-1-2-4-7(6)9(11)12/h1-4,9H,5H2.
What are the key properties of 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone?
2-bromo-1-[2-(difluoromethyl)phenyl]ethanone has a molecular weight of 249.05 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(difluoromethyl)phenyl]ethanone is sourced from PubChem (CID 177183939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).