1-(2-bromophenyl)-4-cyclohexylbutan-2-one

C16H21BrO — CID 114962504

IUPAC1-(2-bromophenyl)-4-cyclohexylbutan-2-one
SMILESO=C(CCC1CCCCC1)Cc1ccccc1Br
InChIInChI=1S/C16H21BrO/c17-16-9-5-4-8-14(16)12-15(18)11-10-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyGTXZGMVANHLMCY-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.92
Rot. Bonds5

About 1-(2-bromophenyl)-4-cyclohexylbutan-2-one

1-(2-bromophenyl)-4-cyclohexylbutan-2-one (PubChem CID 114962504) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-cyclohexylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-cyclohexylbutan-2-one
PubChem CID114962504
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name1-(2-bromophenyl)-4-cyclohexylbutan-2-one
SMILESO=C(CCC1CCCCC1)Cc1ccccc1Br
InChIInChI=1S/C16H21BrO/c17-16-9-5-4-8-14(16)12-15(18)11-10-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2
InChIKeyGTXZGMVANHLMCY-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
CID 114965584
4-cyclopentyl-1-(1H-indol-3-yl)butan-2-one
CID 11817694
3-(2-bromophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457619
4-cyclopentyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800308
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
N-[(2-bromophenyl)methyl]-2-cycloheptyl-N-methylacetamide
CID 114457955
3-(2-bromophenyl)-1-cyclohexyl-2,2-dimethylpropan-1-one
CID 155932036
1-[(2-bromophenyl)methyl]-3-(cyclopentylmethyl)urea
CID 108902673
2-(2-bromophenyl)-1-(oxan-3-yl)ethanone
CID 65332498
1-cyclohexylhexan-3-one
CID 10856142
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 134020932

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-cyclohexylbutan-2-one?
The IUPAC name of 1-(2-bromophenyl)-4-cyclohexylbutan-2-one (CID 114962504) is 1-(2-bromophenyl)-4-cyclohexylbutan-2-one.
What is the SMILES notation for 1-(2-bromophenyl)-4-cyclohexylbutan-2-one?
The canonical SMILES for 1-(2-bromophenyl)-4-cyclohexylbutan-2-one is O=C(CCC1CCCCC1)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-4-cyclohexylbutan-2-one?
The InChIKey is GTXZGMVANHLMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c17-16-9-5-4-8-14(16)12-15(18)11-10-13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-12H2.
What are the key properties of 1-(2-bromophenyl)-4-cyclohexylbutan-2-one?
1-(2-bromophenyl)-4-cyclohexylbutan-2-one has a molecular weight of 309.25 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-cyclohexylbutan-2-one is sourced from PubChem (CID 114962504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).