4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile

C17H22BrN — CID 18650665

IUPAC4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrN/c1-2-3-10-17(13-19)11-8-15(9-12-17)14-4-6-16(18)7-5-14/h4-7,15H,2-3,8-12H2,1H3
InChIKeyUDTOIIRZBRMALB-UHFFFAOYSA-N
MW320.27 g/mol
LogP5.81
Rot. Bonds4

About 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile

4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile (PubChem CID 18650665) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
PubChem CID18650665
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC Name4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile
SMILESCCCCC1(C#N)CCC(c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrN/c1-2-3-10-17(13-19)11-8-15(9-12-17)14-4-6-16(18)7-5-14/h4-7,15H,2-3,8-12H2,1H3
InChIKeyUDTOIIRZBRMALB-UHFFFAOYSA-N
XLogP5.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.27
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
1-butyl-4-(3-octyl-4-phenylphenyl)cyclohexane-1-carbonitrile
CID 70354609
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile (CID 18650665) is 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile is CCCCC1(C#N)CCC(c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile?
The InChIKey is UDTOIIRZBRMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN/c1-2-3-10-17(13-19)11-8-15(9-12-17)14-4-6-16(18)7-5-14/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile?
4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile has a molecular weight of 320.27 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-butylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18650665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).