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

C24H40FN — CID 19613313

IUPAC(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
SMILESCCCCCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C24H40FN/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)18-24(25)19-26/h18,20-23H,2-17H2,1H3/b24-18+
InChIKeyGHUCEADEOWWLBR-HKOYGPOVSA-N
MW361.59 g/mol
LogP8.12
Rot. Bonds10

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

(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613313) has the molecular formula C24H40FN and a molecular weight of 361.59 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613313
Molecular FormulaC24H40FN
Molecular Weight361.59 g/mol
Exact Mass361.31
IUPAC Name(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
SMILESCCCCCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C24H40FN/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)18-24(25)19-26/h18,20-23H,2-17H2,1H3/b24-18+
InChIKeyGHUCEADEOWWLBR-HKOYGPOVSA-N
XLogP8.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 58.12
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'}

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Related Compounds

(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-3-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]prop-2-enenitrile
CID 54223857
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304489
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183
5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 173304309

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile (CID 19613313) is (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile is CCCCCCCC1CCC(CCC2CCC(/C=C(/F)C#N)CC2)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is GHUCEADEOWWLBR-HKOYGPOVSA-N. The full InChI is InChI=1S/C24H40FN/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)18-24(25)19-26/h18,20-23H,2-17H2,1H3/b24-18+.
What are the key properties of (E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 361.59 g/mol, XLogP of 8.12, 10 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-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).