3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one

C16H14BrClO — CID 11473183

IUPAC3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
SMILESCC(=O)C(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrClO/c1-11(19)16(13-3-2-4-14(17)10-13)9-12-5-7-15(18)8-6-12/h2-8,10,16H,9H2,1H3
InChIKeyUXWQKWNHXQZIND-UHFFFAOYSA-N
MW337.64 g/mol
LogP5.02
Rot. Bonds4

About 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one

3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one (PubChem CID 11473183) has the molecular formula C16H14BrClO and a molecular weight of 337.64 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
PubChem CID11473183
Molecular FormulaC16H14BrClO
Molecular Weight337.64 g/mol
Exact Mass335.99
IUPAC Name3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
SMILESCC(=O)C(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrClO/c1-11(19)16(13-3-2-4-14(17)10-13)9-12-5-7-15(18)8-6-12/h2-8,10,16H,9H2,1H3
InChIKeyUXWQKWNHXQZIND-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
3-(3-bromophenyl)-4-(5-chloro-2-pyridinyl)butan-2-one;5-chloro-2-methylpyridine
CID 162163250
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
1-(3-bromophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 60818143
1-(3-bromophenyl)-2-(4-chlorophenyl)ethanamine
CID 60819329
2-[4-[2-(3-chlorophenyl)-3-oxobutyl]phenyl]acetonitrile
CID 59846818
ethyl 2-[3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]phenoxy]acetate
CID 59846848
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
[1-(3-bromophenyl)-2-(4-chlorophenyl)ethyl]hydrazine
CID 105198151
(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 1483970
1-(3-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103038952

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one?
The IUPAC name of 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one (CID 11473183) is 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one?
The canonical SMILES for 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one is CC(=O)C(Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one?
The InChIKey is UXWQKWNHXQZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO/c1-11(19)16(13-3-2-4-14(17)10-13)9-12-5-7-15(18)8-6-12/h2-8,10,16H,9H2,1H3.
What are the key properties of 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one?
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one has a molecular weight of 337.64 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one is sourced from PubChem (CID 11473183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).