1-bromo-3-(3,5-difluorophenyl)propan-2-one

C9H7BrF2O — CID 53403276

IUPAC1-bromo-3-(3,5-difluorophenyl)propan-2-one
SMILESO=C(CBr)Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H7BrF2O/c10-5-9(13)3-6-1-7(11)4-8(12)2-6/h1-2,4H,3,5H2
InChIKeyAWIZNVLEUCTUFW-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.47
Rot. Bonds3

About 1-bromo-3-(3,5-difluorophenyl)propan-2-one

1-bromo-3-(3,5-difluorophenyl)propan-2-one (PubChem CID 53403276) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is 1-bromo-3-(3,5-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3,5-difluorophenyl)propan-2-one
PubChem CID53403276
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name1-bromo-3-(3,5-difluorophenyl)propan-2-one
SMILESO=C(CBr)Cc1cc(F)cc(F)c1
InChIInChI=1S/C9H7BrF2O/c10-5-9(13)3-6-1-7(11)4-8(12)2-6/h1-2,4H,3,5H2
InChIKeyAWIZNVLEUCTUFW-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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

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1-(3,5-difluorophenyl)-3-(4-iodophenyl)propan-2-one
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1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
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1-(4-aminophenyl)-3-(3,5-difluorophenyl)propan-2-one
CID 105411862
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(3,5-difluorophenyl)-3-(1,3-thiazol-5-yl)propan-2-one
CID 112642259
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5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,5-difluorophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3,5-difluorophenyl)propan-2-one (CID 53403276) is 1-bromo-3-(3,5-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3,5-difluorophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3,5-difluorophenyl)propan-2-one is O=C(CBr)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-bromo-3-(3,5-difluorophenyl)propan-2-one?
The InChIKey is AWIZNVLEUCTUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O/c10-5-9(13)3-6-1-7(11)4-8(12)2-6/h1-2,4H,3,5H2.
What are the key properties of 1-bromo-3-(3,5-difluorophenyl)propan-2-one?
1-bromo-3-(3,5-difluorophenyl)propan-2-one has a molecular weight of 249.05 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,5-difluorophenyl)propan-2-one is sourced from PubChem (CID 53403276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).