2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile

C22H29F2N — CID 19781026

IUPAC2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CCCCC/C=C/F)CC2)cc1F
InChIInChI=1S/C22H29F2N/c23-15-5-3-1-2-4-6-18-7-9-19(10-8-18)11-12-20-13-14-21(17-25)22(24)16-20/h5,13-16,18-19H,1-4,6-12H2/b15-5+
InChIKeyNFJMMMINULOMSW-PJQLUOCWSA-N
MW345.48 g/mol
LogP6.87
Rot. Bonds9

About 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile

2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile (PubChem CID 19781026) has the molecular formula C22H29F2N and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
PubChem CID19781026
Molecular FormulaC22H29F2N
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CCCCC/C=C/F)CC2)cc1F
InChIInChI=1S/C22H29F2N/c23-15-5-3-1-2-4-6-18-7-9-19(10-8-18)11-12-20-13-14-21(17-25)22(24)16-20/h5,13-16,18-19H,1-4,6-12H2/b15-5+
InChIKeyNFJMMMINULOMSW-PJQLUOCWSA-N
XLogP6.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 56.87
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

2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
CID 67859399
4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
CID 19798829
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
CID 19695389
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
2-fluoro-4-[4-[(E)-6-fluorohex-5-enyl]phenyl]benzonitrile
CID 19798813
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
2-fluoro-4-[2-(4-heptyl-1-methylsilinan-1-yl)ethyl]benzonitrile
CID 18984143
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
2-fluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]ethyl]benzonitrile
CID 19988187
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile (CID 19781026) is 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile is N#Cc1ccc(CCC2CCC(CCCCC/C=C/F)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile?
The InChIKey is NFJMMMINULOMSW-PJQLUOCWSA-N. The full InChI is InChI=1S/C22H29F2N/c23-15-5-3-1-2-4-6-18-7-9-19(10-8-18)11-12-20-13-14-21(17-25)22(24)16-20/h5,13-16,18-19H,1-4,6-12H2/b15-5+.
What are the key properties of 2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile?
2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile has a molecular weight of 345.48 g/mol, XLogP of 6.87, 9 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)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 19781026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).