4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile

C33H28F2N2 — CID 168820275

IUPAC4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(CCCCCCCc3ccc(-c4ccc(C#N)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C33H28F2N2/c34-32-20-28(16-18-30(32)22-36)26-12-8-24(9-13-26)6-4-2-1-3-5-7-25-10-14-27(15-11-25)29-17-19-31(23-37)33(35)21-29/h8-21H,1-7H2
InChIKeyOAERYDKQIAZELB-UHFFFAOYSA-N
MW490.60 g/mol
LogP8.78
Rot. Bonds10

About 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile

4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile (PubChem CID 168820275) has the molecular formula C33H28F2N2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
PubChem CID168820275
Molecular FormulaC33H28F2N2
Molecular Weight490.60 g/mol
Exact Mass490.22
IUPAC Name4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(CCCCCCCc3ccc(-c4ccc(C#N)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C33H28F2N2/c34-32-20-28(16-18-30(32)22-36)26-12-8-24(9-13-26)6-4-2-1-3-5-7-25-10-14-27(15-11-25)29-17-19-31(23-37)33(35)21-29/h8-21H,1-7H2
InChIKeyOAERYDKQIAZELB-UHFFFAOYSA-N
XLogP8.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[(E)-6-fluorohex-5-enyl]phenyl]benzonitrile
CID 19798813
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
CID 134602760
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile (CID 168820275) is 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2ccc(CCCCCCCc3ccc(-c4ccc(C#N)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is OAERYDKQIAZELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N2/c34-32-20-28(16-18-30(32)22-36)26-12-8-24(9-13-26)6-4-2-1-3-5-7-25-10-14-27(15-11-25)29-17-19-31(23-37)33(35)21-29/h8-21H,1-7H2.
What are the key properties of 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile?
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 490.60 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 168820275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).