2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile

C30H27F2N — CID 102416028

IUPAC2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C30H27F2N/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-29(31)28(20-33)30(32)19-27/h8-11,14-19,21,24H,2-3,6-7,12-13H2,1H3
InChIKeyQVUSHUWRFXTCTE-UHFFFAOYSA-N
MW439.55 g/mol
LogP7.98
Rot. Bonds4

About 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile

2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile (PubChem CID 102416028) has the molecular formula C30H27F2N and a molecular weight of 439.55 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
PubChem CID102416028
Molecular FormulaC30H27F2N
Molecular Weight439.55 g/mol
Exact Mass439.21
IUPAC Name2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C30H27F2N/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-29(31)28(20-33)30(32)19-27/h8-11,14-19,21,24H,2-3,6-7,12-13H2,1H3
InChIKeyQVUSHUWRFXTCTE-UHFFFAOYSA-N
XLogP7.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 57.98
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

4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-6-hydroxybenzonitrile
CID 58782892
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2-fluoro-4-[4-[1-(4-propylcyclohexyl)silinan-4-yl]phenyl]benzonitrile
CID 54734121

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile (CID 102416028) is 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile is CCCC1CCC(c2ccc(C#Cc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile?
The InChIKey is QVUSHUWRFXTCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-29(31)28(20-33)30(32)19-27/h8-11,14-19,21,24H,2-3,6-7,12-13H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile?
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile has a molecular weight of 439.55 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile is sourced from PubChem (CID 102416028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).