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

C21H34FNO — CID 19613623

IUPAC(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C21H34FNO/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/h14,17-19,21H,2-13,16H2,1H3/b20-14+
InChIKeyYVADYVKDERPDFP-XSFVSMFZSA-N
MW335.51 g/mol
LogP6.33
Rot. Bonds8

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

(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile (PubChem CID 19613623) has the molecular formula C21H34FNO and a molecular weight of 335.51 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
PubChem CID19613623
Molecular FormulaC21H34FNO
Molecular Weight335.51 g/mol
Exact Mass335.26
IUPAC Name(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C21H34FNO/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/h14,17-19,21H,2-13,16H2,1H3/b20-14+
InChIKeyYVADYVKDERPDFP-XSFVSMFZSA-N
XLogP6.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.51
LogP ≤ 56.33
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-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613369
(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 19613378
(E)-2-fluoro-3-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613443
1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
7-[4-[(4-Butylcyclohexyl)methoxy]cyclohexyl]-2-fluorohepta-2,4-dienenitrile
CID 53721870
2-Fluoro-3-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 53734818
5-[4-[(4-Butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 53749741
1-Ethoxy-4-[4-(7-fluorohept-4-enyl)cyclohexyl]cyclohexane
CID 53758926
2-Fluoro-7-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 53834387
2-Fluoro-3-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]prop-2-enenitrile
CID 53906459

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile (CID 19613623) is (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)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-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The InChIKey is YVADYVKDERPDFP-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H34FNO/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/h14,17-19,21H,2-13,16H2,1H3/b20-14+.
What are the key properties of (E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile has a molecular weight of 335.51 g/mol, XLogP of 6.33, 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-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).