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

C22H36FN — CID 19613343

IUPAC(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
SMILESCCCCCCCC1CCC(C2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C22H36FN/c1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-22(23)17-24/h16,18-21H,2-15H2,1H3/b22-16+
InChIKeyDQVWVMHDFYERDR-CJLVFECKSA-N
MW333.54 g/mol
LogP7.34
Rot. Bonds8

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

(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile (PubChem CID 19613343) has the molecular formula C22H36FN and a molecular weight of 333.54 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
PubChem CID19613343
Molecular FormulaC22H36FN
Molecular Weight333.54 g/mol
Exact Mass333.28
IUPAC Name(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
SMILESCCCCCCCC1CCC(C2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C22H36FN/c1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-22(23)17-24/h16,18-21H,2-15H2,1H3/b22-16+
InChIKeyDQVWVMHDFYERDR-CJLVFECKSA-N
XLogP7.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 57.34
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-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613313
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
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-[4-(3-fluoropropyl)cyclohexyl]-4-[2-(4-hexylcyclohexyl)ethyl]cyclohexane
CID 19352474
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile (CID 19613343) is (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile is CCCCCCCC1CCC(C2CCC(/C=C(/F)C#N)CC2)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile?
The InChIKey is DQVWVMHDFYERDR-CJLVFECKSA-N. The full InChI is InChI=1S/C22H36FN/c1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-22(23)17-24/h16,18-21H,2-15H2,1H3/b22-16+.
What are the key properties of (E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile has a molecular weight of 333.54 g/mol, XLogP of 7.34, 8 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-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).