2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile

C19H23F2N — CID 19695389

IUPAC2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(/C=C/CCF)CC2)cc1F
InChIInChI=1S/C19H23F2N/c20-12-2-1-3-15-4-6-16(7-5-15)8-9-17-10-11-18(14-22)19(21)13-17/h1,3,10-11,13,15-16H,2,4-9,12H2/b3-1+
InChIKeyNDCLPLWMWZNORX-HNQUOIGGSA-N
MW303.40 g/mol
LogP5.35
Rot. Bonds6

About 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile

2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile (PubChem CID 19695389) has the molecular formula C19H23F2N and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
PubChem CID19695389
Molecular FormulaC19H23F2N
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCC2CCC(/C=C/CCF)CC2)cc1F
InChIInChI=1S/C19H23F2N/c20-12-2-1-3-15-4-6-16(7-5-15)8-9-17-10-11-18(14-22)19(21)13-17/h1,3,10-11,13,15-16H,2,4-9,12H2/b3-1+
InChIKeyNDCLPLWMWZNORX-HNQUOIGGSA-N
XLogP5.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[2-[4-(3-fluoroprop-2-enyl)cyclohexyl]ethyl]benzonitrile
CID 67859399
1,3-difluoro-5-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 19695329
2-fluoro-4-[2-[4-[(E)-7-fluorohept-6-enyl]cyclohexyl]ethyl]benzonitrile
CID 19781026
2-chloro-1,3-difluoro-5-[2-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19695462
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
2-(difluoromethyl)-1,3-difluoro-5-[2-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54406260
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 19695183
1,2,3-trifluoro-5-[2-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 54111365
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
(2E,4E)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613546
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexane-1-carbonitrile
CID 19695524

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile (CID 19695389) is 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile is N#Cc1ccc(CCC2CCC(/C=C/CCF)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile?
The InChIKey is NDCLPLWMWZNORX-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H23F2N/c20-12-2-1-3-15-4-6-16(7-5-15)8-9-17-10-11-18(14-22)19(21)13-17/h1,3,10-11,13,15-16H,2,4-9,12H2/b3-1+.
What are the key properties of 2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile?
2-fluoro-4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile has a molecular weight of 303.40 g/mol, XLogP of 5.35, 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-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 19695389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).