3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one

C10H9Br2FO — CID 65436244

IUPAC3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C10H9Br2FO/c1-6(14)9(12)4-7-2-3-8(11)10(13)5-7/h2-3,5,9H,4H2,1H3
InChIKeyNXFWOIUSTPPZCM-UHFFFAOYSA-N
MW323.99 g/mol
LogP3.48
Rot. Bonds3

About 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one

3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one (PubChem CID 65436244) has the molecular formula C10H9Br2FO and a molecular weight of 323.99 g/mol. Its IUPAC name is 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
PubChem CID65436244
Molecular FormulaC10H9Br2FO
Molecular Weight323.99 g/mol
Exact Mass321.90
IUPAC Name3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C10H9Br2FO/c1-6(14)9(12)4-7-2-3-8(11)10(13)5-7/h2-3,5,9H,4H2,1H3
InChIKeyNXFWOIUSTPPZCM-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 53.48
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-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
CID 65436247
2-bromo-3-(4-bromo-3-fluorophenyl)-1-cyclopropylpropan-1-one
CID 65436242
3-bromo-4-(4-fluorophenyl)butan-2-one
CID 62395510
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
1-[1-(4-bromo-3-fluorophenyl)propan-2-ylamino]propan-2-ol
CID 115704219
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
3-bromo-4-(4-bromo-3-fluorophenyl)pentan-2-one
CID 65436241
1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one
CID 58139305
3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile
CID 170754419
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
4-amino-3-(4-bromo-3-fluorophenyl)butan-2-one
CID 77228789
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one?
The IUPAC name of 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one (CID 65436244) is 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one?
The canonical SMILES for 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one is CC(=O)C(Br)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one?
The InChIKey is NXFWOIUSTPPZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2FO/c1-6(14)9(12)4-7-2-3-8(11)10(13)5-7/h2-3,5,9H,4H2,1H3.
What are the key properties of 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one?
3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one has a molecular weight of 323.99 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one is sourced from PubChem (CID 65436244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).