4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one

C11H12BrFO — CID 60996788

IUPAC4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO/c1-7(8(2)14)5-9-6-10(12)3-4-11(9)13/h3-4,6-7H,5H2,1-2H3
InChIKeyLOHPNBJHQRQLGU-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.36
Rot. Bonds3

About 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one

4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one (PubChem CID 60996788) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
PubChem CID60996788
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H12BrFO/c1-7(8(2)14)5-9-6-10(12)3-4-11(9)13/h3-4,6-7H,5H2,1-2H3
InChIKeyLOHPNBJHQRQLGU-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
2-bromo-1-(5-bromo-2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 62394652
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
1-(5-bromo-2-fluorophenyl)-2-methylheptan-4-one
CID 83933876
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol
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4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
2-[(5-bromo-2-fluorophenyl)methyl]-4-methylpentan-1-ol
CID 66059383
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylpropan-2-ol
CID 115601604
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135556

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one (CID 60996788) is 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one is CC(=O)C(C)Cc1cc(Br)ccc1F.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one?
The InChIKey is LOHPNBJHQRQLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-7(8(2)14)5-9-6-10(12)3-4-11(9)13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one?
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one has a molecular weight of 259.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 60996788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).