(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile

C20H32FN — CID 19613682

IUPAC(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C20H32FN/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)14-20(21)15-22/h14,16-19H,2-13H2,1H3/b20-14+
InChIKeyBJDDMLAPWNPOJG-XSFVSMFZSA-N
MW305.48 g/mol
LogP6.56
Rot. Bonds6

About (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile

(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613682) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613682
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC Name(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C20H32FN/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)14-20(21)15-22/h14,16-19H,2-13H2,1H3/b20-14+
InChIKeyBJDDMLAPWNPOJG-XSFVSMFZSA-N
XLogP6.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile (CID 19613682) is (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile is CCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is BJDDMLAPWNPOJG-XSFVSMFZSA-N. The full InChI is InChI=1S/C20H32FN/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)14-20(21)15-22/h14,16-19H,2-13H2,1H3/b20-14+.
What are the key properties of (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 305.48 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).