2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile

C18H21F2N — CID 67859399

IUPAC2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CC=CF)CC2)cc1F
InChIInChI=1S/C18H21F2N/c19-11-1-2-14-3-5-15(6-4-14)7-8-16-9-10-17(13-21)18(20)12-16/h1,9-12,14-15H,2-8H2
InChIKeyNVVDKDXRGDSJHG-UHFFFAOYSA-N
MW289.37 g/mol
LogP5.31
Rot. Bonds5

About 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile

2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile (PubChem CID 67859399) has the molecular formula C18H21F2N and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
PubChem CID67859399
Molecular FormulaC18H21F2N
Molecular Weight289.37 g/mol
Exact Mass289.16
IUPAC Name2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(CC=CF)CC2)cc1F
InChIInChI=1S/C18H21F2N/c19-11-1-2-14-3-5-15(6-4-14)7-8-16-9-10-17(13-21)18(20)12-16/h1,9-12,14-15H,2-8H2
InChIKeyNVVDKDXRGDSJHG-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
CID 19781026
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
CID 19695389
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
4-[2-[4-[(E)-6-fluorohex-5-enyl]cyclohexyl]ethyl]benzonitrile
CID 19798829
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile (CID 67859399) is 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile is N#Cc1ccc(CCC2CCC(CC=CF)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile?
The InChIKey is NVVDKDXRGDSJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N/c19-11-1-2-14-3-5-15(6-4-14)7-8-16-9-10-17(13-21)18(20)12-16/h1,9-12,14-15H,2-8H2.
What are the key properties of 2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile?
2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile has a molecular weight of 289.37 g/mol, XLogP of 5.31, 5 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-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 67859399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).