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

C22H30FN — CID 19613074

IUPAC(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
SMILESCCCCCCCc1ccc(C2CCC(/C=C(/F)C#N)CC2)cc1
InChIInChI=1S/C22H30FN/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/h8-9,12-13,16,19,21H,2-7,10-11,14-15H2,1H3/b22-16+
InChIKeyDTCGLIASMUPOSB-CJLVFECKSA-N
MW327.49 g/mol
LogP6.85
Rot. Bonds8

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

(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile (PubChem CID 19613074) has the molecular formula C22H30FN and a molecular weight of 327.49 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
PubChem CID19613074
Molecular FormulaC22H30FN
Molecular Weight327.49 g/mol
Exact Mass327.24
IUPAC Name(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
SMILESCCCCCCCc1ccc(C2CCC(/C=C(/F)C#N)CC2)cc1
InChIInChI=1S/C22H30FN/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/h8-9,12-13,16,19,21H,2-7,10-11,14-15H2,1H3/b22-16+
InChIKeyDTCGLIASMUPOSB-CJLVFECKSA-N
XLogP6.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 56.85
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-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598592
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile (CID 19613074) is (E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-(4-heptylphenyl)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-heptylphenyl)cyclohexyl]prop-2-enenitrile?
The InChIKey is DTCGLIASMUPOSB-CJLVFECKSA-N. The full InChI is InChI=1S/C22H30FN/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/h8-9,12-13,16,19,21H,2-7,10-11,14-15H2,1H3/b22-16+.
What are the key properties of (E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile has a molecular weight of 327.49 g/mol, XLogP of 6.85, 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-heptylphenyl)cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).