4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile

C17H19F2N — CID 18179288

IUPAC4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(/C=C/CC(F)F)CC2)cc1
InChIInChI=1S/C17H19F2N/c18-17(19)3-1-2-13-4-8-15(9-5-13)16-10-6-14(12-20)7-11-16/h1-2,6-7,10-11,13,15,17H,3-5,8-9H2/b2-1+
InChIKeySRURVCBRHBWSQF-OWOJBTEDSA-N
MW275.34 g/mol
LogP5.04
Rot. Bonds4

About 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile

4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile (PubChem CID 18179288) has the molecular formula C17H19F2N and a molecular weight of 275.34 g/mol. Its IUPAC name is 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
PubChem CID18179288
Molecular FormulaC17H19F2N
Molecular Weight275.34 g/mol
Exact Mass275.15
IUPAC Name4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(/C=C/CC(F)F)CC2)cc1
InChIInChI=1S/C17H19F2N/c18-17(19)3-1-2-13-4-8-15(9-5-13)16-10-6-14(12-20)7-11-16/h1-2,6-7,10-11,13,15,17H,3-5,8-9H2/b2-1+
InChIKeySRURVCBRHBWSQF-OWOJBTEDSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.34
LogP ≤ 55.04
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

4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
1-bromo-4-[4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54352238
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19097907
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-[(E)-6,6-difluorohex-2-enyl]cyclohexyl]benzonitrile
CID 19695304
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[4-[(E)-3-(1,3-dioxan-2-yl)prop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19695572
4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile (CID 18179288) is 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(/C=C/CC(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile?
The InChIKey is SRURVCBRHBWSQF-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H19F2N/c18-17(19)3-1-2-13-4-8-15(9-5-13)16-10-6-14(12-20)7-11-16/h1-2,6-7,10-11,13,15,17H,3-5,8-9H2/b2-1+.
What are the key properties of 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile?
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile has a molecular weight of 275.34 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 18179288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).