(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile

C20H30FN — CID 19613078

IUPAC(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCC)CC1
InChIInChI=1S/C20H30FN/c1-3-4-16-5-9-18(10-6-16)15(2)19-11-7-17(8-12-19)13-20(21)14-22/h13,16-19H,2-12H2,1H3/b20-13+
InChIKeyCGRMEVCOWZCRDB-DEDYPNTBSA-N
MW303.46 g/mol
LogP6.33
Rot. Bonds5

About (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile

(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613078) has the molecular formula C20H30FN and a molecular weight of 303.46 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613078
Molecular FormulaC20H30FN
Molecular Weight303.46 g/mol
Exact Mass303.24
IUPAC Name(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCC)CC1
InChIInChI=1S/C20H30FN/c1-3-4-16-5-9-18(10-6-16)15(2)19-11-7-17(8-12-19)13-20(21)14-22/h13,16-19H,2-12H2,1H3/b20-13+
InChIKeyCGRMEVCOWZCRDB-DEDYPNTBSA-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 ≤ 500303.46
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (CID 19613078) is (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCC)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is CGRMEVCOWZCRDB-DEDYPNTBSA-N. The full InChI is InChI=1S/C20H30FN/c1-3-4-16-5-9-18(10-6-16)15(2)19-11-7-17(8-12-19)13-20(21)14-22/h13,16-19H,2-12H2,1H3/b20-13+.
What are the key properties of (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 303.46 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 (E)-2-fluoro-3-[4-[1-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).