(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile

C20H32FNO — CID 19613378

IUPAC(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESCCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C20H32FNO/c1-2-3-4-16-5-7-18(8-6-16)15-23-20-11-9-17(10-12-20)13-19(21)14-22/h13,16-18,20H,2-12,15H2,1H3/b19-13+
InChIKeyNRDCPUNXIVLQOH-CPNJWEJPSA-N
MW321.48 g/mol
LogP5.94
Rot. Bonds7

About (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile

(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile (PubChem CID 19613378) has the molecular formula C20H32FNO and a molecular weight of 321.48 g/mol. Its IUPAC name is (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile
PubChem CID19613378
Molecular FormulaC20H32FNO
Molecular Weight321.48 g/mol
Exact Mass321.25
IUPAC Name(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESCCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C20H32FNO/c1-2-3-4-16-5-7-18(8-6-16)15-23-20-11-9-17(10-12-20)13-19(21)14-22/h13,16-18,20H,2-12,15H2,1H3/b19-13+
InChIKeyNRDCPUNXIVLQOH-CPNJWEJPSA-N
XLogP5.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-2-fluoro-3-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613443
(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613623
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)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile (CID 19613378) is (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile is CCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1.
What is the InChIKey of (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile?
The InChIKey is NRDCPUNXIVLQOH-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H32FNO/c1-2-3-4-16-5-7-18(8-6-16)15-23-20-11-9-17(10-12-20)13-19(21)14-22/h13,16-18,20H,2-12,15H2,1H3/b19-13+.
What are the key properties of (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile?
(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile has a molecular weight of 321.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile is sourced from PubChem (CID 19613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).