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

C20H30FN — CID 54223857

IUPAC2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(C=CC2CCC(C=C(F)C#N)CC2)CC1
InChIInChI=1S/C20H30FN/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)14-20(21)15-22/h8-9,14,16-19H,2-7,10-13H2,1H3
InChIKeyQEMKBDDGASSJJX-UHFFFAOYSA-N
MW303.47 g/mol
LogP6.33
Rot. Bonds5

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

2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 54223857) has the molecular formula C20H30FN and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID54223857
Molecular FormulaC20H30FN
Molecular Weight303.47 g/mol
Exact Mass303.24
IUPAC Name2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(C=CC2CCC(C=C(F)C#N)CC2)CC1
InChIInChI=1S/C20H30FN/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)14-20(21)15-22/h8-9,14,16-19H,2-7,10-13H2,1H3
InChIKeyQEMKBDDGASSJJX-UHFFFAOYSA-N
XLogP6.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613313
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
CID 19613343
2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67590103
2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 54229419
1-[(E)-2-bromo-2-fluoroethenyl]-4-propylcyclohexane
CID 58526771
3-(4-propylcyclohexyl)prop-2-enenitrile
CID 54536266
3-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589827
1-methyl-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 143239770
5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 173304309
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 67589703

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (CID 54223857) is 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is CCCC1CCC(C=CC2CCC(C=C(F)C#N)CC2)CC1.
What is the InChIKey of 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is QEMKBDDGASSJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-12-19(13-11-18)14-20(21)15-22/h8-9,14,16-19H,2-7,10-13H2,1H3.
What are the key properties of 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 303.47 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 54223857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).