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

C21H28FNO — CID 19613183

IUPAC(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(COC2CCC(/C=C(/F)C#N)CC2)cc1
InChIInChI=1S/C21H28FNO/c1-2-3-4-5-17-6-8-19(9-7-17)16-24-21-12-10-18(11-13-21)14-20(22)15-23/h6-9,14,18,21H,2-5,10-13,16H2,1H3/b20-14+
InChIKeyHDKWFGJMZVNZAN-XSFVSMFZSA-N
MW329.46 g/mol
LogP5.87
Rot. Bonds8

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

(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile (PubChem CID 19613183) has the molecular formula C21H28FNO and a molecular weight of 329.46 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
PubChem CID19613183
Molecular FormulaC21H28FNO
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Name(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(COC2CCC(/C=C(/F)C#N)CC2)cc1
InChIInChI=1S/C21H28FNO/c1-2-3-4-5-17-6-8-19(9-7-17)16-24-21-12-10-18(11-13-21)14-20(22)15-23/h6-9,14,18,21H,2-5,10-13,16H2,1H3/b20-14+
InChIKeyHDKWFGJMZVNZAN-XSFVSMFZSA-N
XLogP5.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
(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-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]prop-2-enenitrile
CID 19613313
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
CID 19613343
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile (CID 19613183) is (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile is CCCCCc1ccc(COC2CCC(/C=C(/F)C#N)CC2)cc1.
What is the InChIKey of (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile?
The InChIKey is HDKWFGJMZVNZAN-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H28FNO/c1-2-3-4-5-17-6-8-19(9-7-17)16-24-21-12-10-18(11-13-21)14-20(22)15-23/h6-9,14,18,21H,2-5,10-13,16H2,1H3/b20-14+.
What are the key properties of (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile has a molecular weight of 329.46 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).