2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile

C22H24FN — CID 22991686

IUPAC2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile
SMILESCCCCC/C=C/c1ccc(CCc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C22H24FN/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-24)22(23)16-20/h6-11,14-16H,2-5,12-13H2,1H3/b7-6+
InChIKeyGUNULLOUQGSZBW-VOTSOKGWSA-N
MW321.44 g/mol
LogP6.08
Rot. Bonds8

About 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile

2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile (PubChem CID 22991686) has the molecular formula C22H24FN and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile
PubChem CID22991686
Molecular FormulaC22H24FN
Molecular Weight321.44 g/mol
Exact Mass321.19
IUPAC Name2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile
SMILESCCCCC/C=C/c1ccc(CCc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C22H24FN/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-24)22(23)16-20/h6-11,14-16H,2-5,12-13H2,1H3/b7-6+
InChIKeyGUNULLOUQGSZBW-VOTSOKGWSA-N
XLogP6.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 56.08
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

1-decyl-4-hept-1-enylbenzene
CID 173045869
2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
CID 139688497
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-[4-[(E)-6-fluorohex-5-enyl]phenyl]benzonitrile
CID 19798813
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]phenyl]butyl]-2-propylbenzene
CID 22991673

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile (CID 22991686) is 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile is CCCCC/C=C/c1ccc(CCc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile?
The InChIKey is GUNULLOUQGSZBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H24FN/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-15-21(17-24)22(23)16-20/h6-11,14-16H,2-5,12-13H2,1H3/b7-6+.
What are the key properties of 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile?
2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile has a molecular weight of 321.44 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 22991686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).