3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one

C9H6BrClF2O — CID 112574585

IUPAC3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one
SMILESO=C(Cc1ccc(Br)cc1)C(F)(F)Cl
InChIInChI=1S/C9H6BrClF2O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyQEGJKXQQAGJVSV-UHFFFAOYSA-N
MW283.50 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one

3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one (PubChem CID 112574585) has the molecular formula C9H6BrClF2O and a molecular weight of 283.50 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one
PubChem CID112574585
Molecular FormulaC9H6BrClF2O
Molecular Weight283.50 g/mol
Exact Mass281.93
IUPAC Name3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one
SMILESO=C(Cc1ccc(Br)cc1)C(F)(F)Cl
InChIInChI=1S/C9H6BrClF2O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyQEGJKXQQAGJVSV-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.50
LogP ≤ 53.39
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-(4-bromophenyl)-3-ethyl-3-methoxypentan-2-one
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(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
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3-(4-bromophenyl)-2-oxopropanoic acid
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2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
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2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide
CID 108934898
1-chloro-3-(2-chloro-4-methylphenyl)-1,1-difluoropropan-2-one
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CID 24721716
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one?
The IUPAC name of 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one (CID 112574585) is 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one?
The canonical SMILES for 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one is O=C(Cc1ccc(Br)cc1)C(F)(F)Cl.
What is the InChIKey of 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one?
The InChIKey is QEGJKXQQAGJVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF2O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one?
3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one has a molecular weight of 283.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-chloro-1,1-difluoropropan-2-one is sourced from PubChem (CID 112574585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).