2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile

C13H18FN — CID 56615957

IUPAC2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile
SMILESC=CC=CC(F)(C#N)CC1CCCCC1
InChIInChI=1S/C13H18FN/c1-2-3-9-13(14,11-15)10-12-7-5-4-6-8-12/h2-3,9,12H,1,4-8,10H2
InChIKeyHWWKSQJSZFEIDY-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.93
Rot. Bonds4

About 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile

2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile (PubChem CID 56615957) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile
PubChem CID56615957
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile
SMILESC=CC=CC(F)(C#N)CC1CCCCC1
InChIInChI=1S/C13H18FN/c1-2-3-9-13(14,11-15)10-12-7-5-4-6-8-12/h2-3,9,12H,1,4-8,10H2
InChIKeyHWWKSQJSZFEIDY-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile?
The IUPAC name of 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile (CID 56615957) is 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile?
The canonical SMILES for 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile is C=CC=CC(F)(C#N)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile?
The InChIKey is HWWKSQJSZFEIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c1-2-3-9-13(14,11-15)10-12-7-5-4-6-8-12/h2-3,9,12H,1,4-8,10H2.
What are the key properties of 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile?
2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile has a molecular weight of 207.29 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile is sourced from PubChem (CID 56615957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).