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

C24H38FN — CID 19613042

IUPAC(E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCCCCCC)CC1
InChIInChI=1S/C24H38FN/c1-3-4-5-6-7-8-20-9-13-22(14-10-20)19(2)23-15-11-21(12-16-23)17-24(25)18-26/h17,20-23H,2-16H2,1H3/b24-17+
InChIKeyADSITXKDWAMROM-JJIBRWJFSA-N
MW359.57 g/mol
LogP7.89
Rot. Bonds9

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

(E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613042) has the molecular formula C24H38FN and a molecular weight of 359.57 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613042
Molecular FormulaC24H38FN
Molecular Weight359.57 g/mol
Exact Mass359.30
IUPAC Name(E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCCCCCC)CC1
InChIInChI=1S/C24H38FN/c1-3-4-5-6-7-8-20-9-13-22(14-10-20)19(2)23-15-11-21(12-16-23)17-24(25)18-26/h17,20-23H,2-16H2,1H3/b24-17+
InChIKeyADSITXKDWAMROM-JJIBRWJFSA-N
XLogP7.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.57
LogP ≤ 57.89
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-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile (CID 19613042) is (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(/C=C(/F)C#N)CC1)C1CCC(CCCCCCC)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is ADSITXKDWAMROM-JJIBRWJFSA-N. The full InChI is InChI=1S/C24H38FN/c1-3-4-5-6-7-8-20-9-13-22(14-10-20)19(2)23-15-11-21(12-16-23)17-24(25)18-26/h17,20-23H,2-16H2,1H3/b24-17+.
What are the key properties of (E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 359.57 g/mol, XLogP of 7.89, 9 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-heptylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).