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

C17H16BrClO — CID 68675648

IUPAC3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrClO/c1-12(20)17(2,14-4-3-5-15(18)10-14)11-13-6-8-16(19)9-7-13/h3-10H,11H2,1-2H3
InChIKeyQIGYBKFMXCSTRL-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.19
Rot. Bonds4

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

3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one (PubChem CID 68675648) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one
PubChem CID68675648
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrClO/c1-12(20)17(2,14-4-3-5-15(18)10-14)11-13-6-8-16(19)9-7-13/h3-10H,11H2,1-2H3
InChIKeyQIGYBKFMXCSTRL-UHFFFAOYSA-N
XLogP5.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

tert-butyl N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutyl]carbamate
CID 91235030
2-(3-bromophenyl)-2-(4-chloroanilino)propanamide
CID 60992656
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
2-(3-bromophenyl)-1-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103047480
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
2-(3-bromophenyl)-N-[2-(4-chlorophenyl)-2-methylpropyl]acetamide
CID 113090395
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
1-(3-bromophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126287
1-(4-chlorophenyl)-2-(3-fluorophenyl)propan-2-ol
CID 60798764
1-(3-bromophenyl)-1-(4-propylphenyl)ethanol
CID 63406796

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one (CID 68675648) is 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one is CC(=O)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one?
The InChIKey is QIGYBKFMXCSTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-12(20)17(2,14-4-3-5-15(18)10-14)11-13-6-8-16(19)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one?
3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-one has a molecular weight of 351.67 g/mol, XLogP of 5.19, 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)-3-methylbutan-2-one is sourced from PubChem (CID 68675648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).