1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one

C16H14BrClO — CID 115565858

IUPAC1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H14BrClO/c17-14-11-13(9-10-15(14)18)16(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2
InChIKeyBYOYVZFAKUMXEI-UHFFFAOYSA-N
MW337.64 g/mol
LogP5.31
Rot. Bonds5

About 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one

1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one (PubChem CID 115565858) has the molecular formula C16H14BrClO and a molecular weight of 337.64 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
PubChem CID115565858
Molecular FormulaC16H14BrClO
Molecular Weight337.64 g/mol
Exact Mass335.99
IUPAC Name1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H14BrClO/c17-14-11-13(9-10-15(14)18)16(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2
InChIKeyBYOYVZFAKUMXEI-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
1-(3-bromo-5-chlorophenyl)-4-phenylbutan-1-one
CID 114019104
1-(3-bromo-4-chlorophenyl)-3-chloropropan-1-one
CID 82124279
1-(4-bromo-3-chlorophenyl)-2-phenylethanone
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1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804
1-(2,5-dibromophenyl)-4-phenylbutan-1-one
CID 114969935
1-(4-bromo-3-fluorophenyl)-3-phenylpropan-1-one
CID 24725587
1-(3-bromo-4-chlorophenyl)-2-(4-methylphenyl)ethanone
CID 115565903
1-(3-bromo-4-chlorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 115565854
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
N-benzyl-3-bromo-4-chloro-N-(2-chloroethyl)benzamide
CID 107993542

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one (CID 115565858) is 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one?
The InChIKey is BYOYVZFAKUMXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO/c17-14-11-13(9-10-15(14)18)16(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one?
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one has a molecular weight of 337.64 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one is sourced from PubChem (CID 115565858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).