4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile

C26H28F3N — CID 73431359

IUPAC4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile
SMILESCC=CCCC1CCC(C(F)(F)Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C26H28F3N/c1-2-3-4-5-19-8-14-24(15-9-19)26(28,29)17-20-6-10-21(11-7-20)22-12-13-23(18-30)25(27)16-22/h2-3,6-7,10-13,16,19,24H,4-5,8-9,14-15,17H2,1H3
InChIKeyPXJQYUUFMOQWNE-UHFFFAOYSA-N
MW411.51 g/mol
LogP7.70
Rot. Bonds7

About 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile

4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile (PubChem CID 73431359) has the molecular formula C26H28F3N and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile
PubChem CID73431359
Molecular FormulaC26H28F3N
Molecular Weight411.51 g/mol
Exact Mass411.22
IUPAC Name4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile
SMILESCC=CCCC1CCC(C(F)(F)Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C26H28F3N/c1-2-3-4-5-19-8-14-24(15-9-19)26(28,29)17-20-6-10-21(11-7-20)22-12-13-23(18-30)25(27)16-22/h2-3,6-7,10-13,16,19,24H,4-5,8-9,14-15,17H2,1H3
InChIKeyPXJQYUUFMOQWNE-UHFFFAOYSA-N
XLogP7.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile
CID 18344328
2-fluoro-4-[2-fluoro-4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]phenyl]benzonitrile
CID 139870646
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344083
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
5-[4-[4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18344457
2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
CID 67859399
2,6-difluoro-4-[6-[4-[(E)-pent-3-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzonitrile
CID 139852942
2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
CID 19781026
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
1-(3,4-difluorophenyl)-4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorobenzene
CID 18343984
2-fluoro-4-[4-[(E)-6-fluorohex-5-enyl]phenyl]benzonitrile
CID 19798813

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile (CID 73431359) is 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile is CC=CCCC1CCC(C(F)(F)Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is PXJQYUUFMOQWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N/c1-2-3-4-5-19-8-14-24(15-9-19)26(28,29)17-20-6-10-21(11-7-20)22-12-13-23(18-30)25(27)16-22/h2-3,6-7,10-13,16,19,24H,4-5,8-9,14-15,17H2,1H3.
What are the key properties of 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile?
4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 411.51 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,2-difluoro-2-(4-pent-3-enylcyclohexyl)ethyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 73431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).