(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone

C16H21BrO — CID 114975482

IUPAC(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCc1c(Br)cccc1C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C16H21BrO/c1-10-7-8-13(9-11(10)2)16(18)14-5-4-6-15(17)12(14)3/h4-6,10-11,13H,7-9H2,1-3H3
InChIKeyPXSQATDQRIVGQX-UHFFFAOYSA-N
MW309.25 g/mol
LogP5.01
Rot. Bonds2

About (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone

(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone (PubChem CID 114975482) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
PubChem CID114975482
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCc1c(Br)cccc1C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C16H21BrO/c1-10-7-8-13(9-11(10)2)16(18)14-5-4-6-15(17)12(14)3/h4-6,10-11,13H,7-9H2,1-3H3
InChIKeyPXSQATDQRIVGQX-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-2-methylphenyl)-cyclohexylmethanone
CID 114962200
(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone
CID 114976475
(2-bromo-5-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026831
(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026832
(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975502
(5-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975403
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
2-(2-bromophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64738620
(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783936
3-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzamide
CID 79036258
3-bromo-2-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995279
(2-bromophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917636

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone (CID 114975482) is (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone is Cc1c(Br)cccc1C(=O)C1CCC(C)C(C)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is PXSQATDQRIVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-10-7-8-13(9-11(10)2)16(18)14-5-4-6-15(17)12(14)3/h4-6,10-11,13H,7-9H2,1-3H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone?
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 309.25 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 114975482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).