4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile

C25H30FN — CID 70412892

IUPAC4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
SMILESCCCCC1CCC(c2ccc(CCc3ccc(C#N)cc3)cc2F)CC1
InChIInChI=1S/C25H30FN/c1-2-3-4-19-11-14-23(15-12-19)24-16-13-21(17-25(24)26)8-5-20-6-9-22(18-27)10-7-20/h6-7,9-10,13,16-17,19,23H,2-5,8,11-12,14-15H2,1H3
InChIKeyZPUFBSKGVWKAJH-UHFFFAOYSA-N
MW363.52 g/mol
LogP6.95
Rot. Bonds7

About 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile

4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile (PubChem CID 70412892) has the molecular formula C25H30FN and a molecular weight of 363.52 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
PubChem CID70412892
Molecular FormulaC25H30FN
Molecular Weight363.52 g/mol
Exact Mass363.24
IUPAC Name4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile
SMILESCCCCC1CCC(c2ccc(CCc3ccc(C#N)cc3)cc2F)CC1
InChIInChI=1S/C25H30FN/c1-2-3-4-19-11-14-23(15-12-19)24-16-13-21(17-25(24)26)8-5-20-6-9-22(18-27)10-7-20/h6-7,9-10,13,16-17,19,23H,2-5,8,11-12,14-15H2,1H3
InChIKeyZPUFBSKGVWKAJH-UHFFFAOYSA-N
XLogP6.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-[3-fluoro-4-(4-propylcyclohexyl)phenyl]ethyl]benzonitrile
CID 70412326
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
2-fluoro-1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18344256
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile (CID 70412892) is 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile is CCCCC1CCC(c2ccc(CCc3ccc(C#N)cc3)cc2F)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile?
The InChIKey is ZPUFBSKGVWKAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN/c1-2-3-4-19-11-14-23(15-12-19)24-16-13-21(17-25(24)26)8-5-20-6-9-22(18-27)10-7-20/h6-7,9-10,13,16-17,19,23H,2-5,8,11-12,14-15H2,1H3.
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile?
4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile has a molecular weight of 363.52 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-butylcyclohexyl)-3-fluorophenyl]ethyl]benzonitrile is sourced from PubChem (CID 70412892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).