2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone

C16H21BrO — CID 64738620

IUPAC2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
SMILESCC1CCC(C(=O)Cc2ccccc2Br)CC1C
InChIInChI=1S/C16H21BrO/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyJELROMNTPOWNHL-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.63
Rot. Bonds3

About 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone

2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone (PubChem CID 64738620) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
PubChem CID64738620
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
SMILESCC1CCC(C(=O)Cc2ccccc2Br)CC1C
InChIInChI=1S/C16H21BrO/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyJELROMNTPOWNHL-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dimethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 105105273
1-(azetidin-3-yl)-2-(2-bromophenyl)ethanone
CID 116583679
1-(3,4-dimethylcyclohexyl)-3-phenylpropan-1-one
CID 64739627
2-(2-bromophenyl)-1-(oxolan-3-yl)ethanone
CID 63564355
2-(2,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64740615
1-cyclopropyl-2-(2-methylphenyl)ethanone
CID 39236490
2-[(2-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82827162
2-(2-bromophenyl)-1-(oxan-3-yl)ethanone
CID 65332498
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone (CID 64738620) is 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone is CC1CCC(C(=O)Cc2ccccc2Br)CC1C.
What is the InChIKey of 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone?
The InChIKey is JELROMNTPOWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-11-7-8-14(9-12(11)2)16(18)10-13-5-3-4-6-15(13)17/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone?
2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone has a molecular weight of 309.25 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 64738620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).