[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene

C20H31Br — CID 63472623

IUPAC[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene
SMILESCCCCC(CC)CC1CC(c2ccccc2)CCC1Br
InChIInChI=1S/C20H31Br/c1-3-5-9-16(4-2)14-19-15-18(12-13-20(19)21)17-10-7-6-8-11-17/h6-8,10-11,16,18-20H,3-5,9,12-15H2,1-2H3
InChIKeyAUAYWYGAWGPLKZ-UHFFFAOYSA-N
MW351.37 g/mol
LogP6.94
Rot. Bonds7

About [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene

[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene (PubChem CID 63472623) has the molecular formula C20H31Br and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene
PubChem CID63472623
Molecular FormulaC20H31Br
Molecular Weight351.37 g/mol
Exact Mass350.16
IUPAC Name[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene
SMILESCCCCC(CC)CC1CC(c2ccccc2)CCC1Br
InChIInChI=1S/C20H31Br/c1-3-5-9-16(4-2)14-19-15-18(12-13-20(19)21)17-10-7-6-8-11-17/h6-8,10-11,16,18-20H,3-5,9,12-15H2,1-2H3
InChIKeyAUAYWYGAWGPLKZ-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-ethyl-2-(2-ethylhexyl)cyclohexane
CID 63472984
N-(2-ethylhexyl)-3-phenylcyclobutan-1-amine
CID 43632210
1-bromo-2-(2-ethylbutyl)-4-methylcyclohexane
CID 82930326
1-bromo-4-[(2-bromo-5-phenylcyclohexyl)methyl]benzene
CID 63472246
2-octyl-4-phenylcyclohexan-1-ol
CID 63461451
1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene
CID 63471287
2-(2-ethylhexyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55185776
2-N-butyl-2-N-methyl-4-phenylcyclohexane-1,2-diamine
CID 43100966
(3-methylcyclopentyl)benzene;propane
CID 142973096
4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene
CID 63470529
2-butyl-4-phenyl-N-propylcyclohexan-1-amine
CID 63401101
4-phenyl-2-(2-propylsulfonylethyl)cyclohexan-1-amine
CID 106727261

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene?
The IUPAC name of [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene (CID 63472623) is [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene.
What is the SMILES notation for [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene?
The canonical SMILES for [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene is CCCCC(CC)CC1CC(c2ccccc2)CCC1Br.
What is the InChIKey of [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene?
The InChIKey is AUAYWYGAWGPLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Br/c1-3-5-9-16(4-2)14-19-15-18(12-13-20(19)21)17-10-7-6-8-11-17/h6-8,10-11,16,18-20H,3-5,9,12-15H2,1-2H3.
What are the key properties of [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene?
[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene has a molecular weight of 351.37 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene is sourced from PubChem (CID 63472623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).