4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile

C25H26FN — CID 70382865

IUPAC4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26FN/c1-2-3-4-19-7-12-22(13-8-19)23-14-9-20(10-15-23)5-6-21-11-16-24(18-27)25(26)17-21/h9-11,14-17,19,22H,2-4,7-8,12-13H2,1H3
InChIKeyPDBVYBLWKKKESZ-UHFFFAOYSA-N
MW359.49 g/mol
LogP6.56
Rot. Bonds4

About 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile

4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile (PubChem CID 70382865) has the molecular formula C25H26FN and a molecular weight of 359.49 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
PubChem CID70382865
Molecular FormulaC25H26FN
Molecular Weight359.49 g/mol
Exact Mass359.20
IUPAC Name4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C25H26FN/c1-2-3-4-19-7-12-22(13-8-19)23-14-9-20(10-15-23)5-6-21-11-16-24(18-27)25(26)17-21/h9-11,14-17,19,22H,2-4,7-8,12-13H2,1H3
InChIKeyPDBVYBLWKKKESZ-UHFFFAOYSA-N
XLogP6.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
CID 139761980
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 67865390
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile (CID 70382865) is 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile is CCCCC1CCC(c2ccc(C#Cc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile?
The InChIKey is PDBVYBLWKKKESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN/c1-2-3-4-19-7-12-22(13-8-19)23-14-9-20(10-15-23)5-6-21-11-16-24(18-27)25(26)17-21/h9-11,14-17,19,22H,2-4,7-8,12-13H2,1H3.
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile?
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile has a molecular weight of 359.49 g/mol, XLogP of 6.56, 4 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)phenyl]ethynyl]-2-fluorobenzonitrile is sourced from PubChem (CID 70382865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).