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

C22H34FN — CID 19612909

IUPAC(E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCCCC)CC1
InChIInChI=1S/C22H34FN/c1-3-4-5-6-18-7-11-20(12-8-18)17(2)21-13-9-19(10-14-21)15-22(23)16-24/h15,18-21H,2-14H2,1H3/b22-15+
InChIKeySCWFHBVQEUIOEZ-PXLXIMEGSA-N
MW331.52 g/mol
LogP7.11
Rot. Bonds7

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

(E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19612909) has the molecular formula C22H34FN and a molecular weight of 331.52 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID19612909
Molecular FormulaC22H34FN
Molecular Weight331.52 g/mol
Exact Mass331.27
IUPAC Name(E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCCCC)CC1
InChIInChI=1S/C22H34FN/c1-3-4-5-6-18-7-11-20(12-8-18)17(2)21-13-9-19(10-14-21)15-22(23)16-24/h15,18-21H,2-14H2,1H3/b22-15+
InChIKeySCWFHBVQEUIOEZ-PXLXIMEGSA-N
XLogP7.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.52
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (CID 19612909) is (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCCCC)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is SCWFHBVQEUIOEZ-PXLXIMEGSA-N. The full InChI is InChI=1S/C22H34FN/c1-3-4-5-6-18-7-11-20(12-8-18)17(2)21-13-9-19(10-14-21)15-22(23)16-24/h15,18-21H,2-14H2,1H3/b22-15+.
What are the key properties of (E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[1-(4-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 331.52 g/mol, XLogP of 7.11, 7 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-pentylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19612909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).