4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile

C17H17F2N — CID 173325637

IUPAC4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile
SMILESC=CC=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C17H17F2N/c1-2-3-4-12-5-7-13(8-6-12)14-9-16(18)15(11-20)17(19)10-14/h2-4,9-10,12-13H,1,5-8H2
InChIKeyFFVSXGYFBADXAL-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.85
Rot. Bonds3

About 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile

4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile (PubChem CID 173325637) has the molecular formula C17H17F2N and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile
PubChem CID173325637
Molecular FormulaC17H17F2N
Molecular Weight273.33 g/mol
Exact Mass273.13
IUPAC Name4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile
SMILESC=CC=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1
InChIInChI=1S/C17H17F2N/c1-2-3-4-12-5-7-13(8-6-12)14-9-16(18)15(11-20)17(19)10-14/h2-4,9-10,12-13H,1,5-8H2
InChIKeyFFVSXGYFBADXAL-UHFFFAOYSA-N
XLogP4.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
2,6-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 54532479
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173272518
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene
CID 173325624
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
2,6-difluoro-4-[1,3,3-trideuterio-6-[(E)-prop-1-enyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzonitrile
CID 58840162
2,6-difluoro-4-(1,3,3-trideuterio-6-prop-1-enyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)benzonitrile
CID 91060252
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54427913

Frequently Asked Questions

What is the IUPAC name of 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile (CID 173325637) is 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile is C=CC=CC1CCC(c2cc(F)c(C#N)c(F)c2)CC1.
What is the InChIKey of 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile?
The InChIKey is FFVSXGYFBADXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N/c1-2-3-4-12-5-7-13(8-6-12)14-9-16(18)15(11-20)17(19)10-14/h2-4,9-10,12-13H,1,5-8H2.
What are the key properties of 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile?
4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile has a molecular weight of 273.33 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-buta-1,3-dienylcyclohexyl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 173325637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).