1-(4-bromo-2,3-difluorophenyl)propan-1-one

C9H7BrF2O — CID 174816220

IUPAC1-(4-bromo-2,3-difluorophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)c(F)c1F
InChIInChI=1S/C9H7BrF2O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h3-4H,2H2,1H3
InChIKeyASJOKAXNBRRCDM-UHFFFAOYSA-N
MW249.05 g/mol
LogP3.32
Rot. Bonds2

About 1-(4-bromo-2,3-difluorophenyl)propan-1-one

1-(4-bromo-2,3-difluorophenyl)propan-1-one (PubChem CID 174816220) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is 1-(4-bromo-2,3-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,3-difluorophenyl)propan-1-one
PubChem CID174816220
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name1-(4-bromo-2,3-difluorophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)c(F)c1F
InChIInChI=1S/C9H7BrF2O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h3-4H,2H2,1H3
InChIKeyASJOKAXNBRRCDM-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
4-bromo-2,3-difluoro-N-methoxy-N-methylbenzamide
CID 171366673
4-bromo-3-propanoylbenzoic acid
CID 118834236
1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
CID 106764158
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
1-[2-bromo-4-(4-bromophenyl)phenyl]propan-1-one
CID 174671177
1-[3-(difluoromethyl)-2-fluorophenyl]propan-1-one
CID 126971228
1-(2,6-difluoro-3-pyridinyl)propan-1-one
CID 53413972
1-(2,4-difluoro-3-pyridin-4-ylphenyl)propan-1-one
CID 174512186
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
1-[2-bromo-3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]propan-1-one
CID 67670236
[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
CID 164966859

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-difluorophenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-2,3-difluorophenyl)propan-1-one (CID 174816220) is 1-(4-bromo-2,3-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2,3-difluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-2,3-difluorophenyl)propan-1-one is CCC(=O)c1ccc(Br)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2,3-difluorophenyl)propan-1-one?
The InChIKey is ASJOKAXNBRRCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O/c1-2-7(13)5-3-4-6(10)9(12)8(5)11/h3-4H,2H2,1H3.
What are the key properties of 1-(4-bromo-2,3-difluorophenyl)propan-1-one?
1-(4-bromo-2,3-difluorophenyl)propan-1-one has a molecular weight of 249.05 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-difluorophenyl)propan-1-one is sourced from PubChem (CID 174816220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).