(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone

C16H21BrO — CID 114976475

IUPAC(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone
SMILESCCC1CCCC(C(=O)c2cccc(Br)c2C)C1
InChIInChI=1S/C16H21BrO/c1-3-12-6-4-7-13(10-12)16(18)14-8-5-9-15(17)11(14)2/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3
InChIKeyPNMRIXBISOPYJV-UHFFFAOYSA-N
MW309.25 g/mol
LogP5.16
Rot. Bonds3

About (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone

(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone (PubChem CID 114976475) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone
PubChem CID114976475
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone
SMILESCCC1CCCC(C(=O)c2cccc(Br)c2C)C1
InChIInChI=1S/C16H21BrO/c1-3-12-6-4-7-13(10-12)16(18)14-8-5-9-15(17)11(14)2/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3
InChIKeyPNMRIXBISOPYJV-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-2-methylphenyl)-cyclohexylmethanone
CID 114962200
(3-ethylcyclohexyl)-(2-ethylphenyl)methanone
CID 114976419
(2-cyclobutylphenyl)-(3-ethylcyclohexyl)methanone
CID 114601910
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482
(2-amino-5-methylphenyl)-(3-ethylcyclohexyl)methanone
CID 116581278
(3-ethylcyclohexyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 82808493
(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
CID 65402119
(3-ethylcyclohexyl)-(4-fluoro-2-methylphenyl)methanone
CID 65401304
(3-ethylcyclopentyl)-naphthalen-1-ylmethanone
CID 65409486
(3-bromo-2-chlorophenyl)-(4-ethylcyclohexyl)methanone
CID 114975964
(5-bromo-4-methylthiophen-2-yl)-(3-ethylcyclohexyl)methanone
CID 114976416
3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 103707638

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone?
The IUPAC name of (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone (CID 114976475) is (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone is CCC1CCCC(C(=O)c2cccc(Br)c2C)C1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone?
The InChIKey is PNMRIXBISOPYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-3-12-6-4-7-13(10-12)16(18)14-8-5-9-15(17)11(14)2/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone?
(3-bromo-2-methylphenyl)-(3-ethylcyclohexyl)methanone has a molecular weight of 309.25 g/mol, XLogP of 5.16, 3 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-ethylcyclohexyl)methanone is sourced from PubChem (CID 114976475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).