2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile

C24H21F2N — CID 90209321

IUPAC2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H21F2N/c1-2-3-4-5-17-6-8-18(9-7-17)19-12-13-22(24(26)14-19)20-10-11-21(16-27)23(25)15-20/h6-15H,2-5H2,1H3
InChIKeyCJODWRQCWNMHRV-UHFFFAOYSA-N
MW361.44 g/mol
LogP6.90
Rot. Bonds6

About 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile

2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile (PubChem CID 90209321) has the molecular formula C24H21F2N and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
PubChem CID90209321
Molecular FormulaC24H21F2N
Molecular Weight361.44 g/mol
Exact Mass361.16
IUPAC Name2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C24H21F2N/c1-2-3-4-5-17-6-8-18(9-7-17)19-12-13-22(24(26)14-19)20-10-11-21(16-27)23(25)15-20/h6-15H,2-5H2,1H3
InChIKeyCJODWRQCWNMHRV-UHFFFAOYSA-N
XLogP6.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]aniline
CID 142281352
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-(4-cyano-3-fluorophenyl)-4-pentylbenzoic acid
CID 46864040
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile (CID 90209321) is 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile is CCCCCc1ccc(-c2ccc(-c3ccc(C#N)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile?
The InChIKey is CJODWRQCWNMHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N/c1-2-3-4-5-17-6-8-18(9-7-17)19-12-13-22(24(26)14-19)20-10-11-21(16-27)23(25)15-20/h6-15H,2-5H2,1H3.
What are the key properties of 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile?
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile has a molecular weight of 361.44 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 90209321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).