(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile

C21H34FN — CID 19613024

IUPAC(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESCCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C21H34FN/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)15-21(22)16-23/h15,17-20H,2-14H2,1H3/b21-15+
InChIKeyMZRVXQUHUOKTQK-RCCKNPSSSA-N
MW319.51 g/mol
LogP6.95
Rot. Bonds7

About (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile

(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile (PubChem CID 19613024) has the molecular formula C21H34FN and a molecular weight of 319.51 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
PubChem CID19613024
Molecular FormulaC21H34FN
Molecular Weight319.51 g/mol
Exact Mass319.27
IUPAC Name(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESCCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C21H34FN/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)15-21(22)16-23/h15,17-20H,2-14H2,1H3/b21-15+
InChIKeyMZRVXQUHUOKTQK-RCCKNPSSSA-N
XLogP6.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 56.95
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)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile (CID 19613024) is (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile is CCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1.
What is the InChIKey of (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The InChIKey is MZRVXQUHUOKTQK-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H34FN/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-11-13-20(14-12-19)15-21(22)16-23/h15,17-20H,2-14H2,1H3/b21-15+.
What are the key properties of (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
(E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile has a molecular weight of 319.51 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile is sourced from PubChem (CID 19613024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).