2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile

C25H42FNO — CID 54051481

IUPAC2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile
SMILESCCCCCCCC1CCC(C2CCC(CCC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C25H42FNO/c1-3-4-5-6-7-9-21-11-13-22(14-12-21)23-15-18-25(28-2,19-16-23)17-8-10-24(26)20-27/h10,21-23H,3-9,11-19H2,1-2H3
InChIKeyLTEAPISAFTYPKB-UHFFFAOYSA-N
MW391.62 g/mol
LogP7.89
Rot. Bonds11

About 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile

2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile (PubChem CID 54051481) has the molecular formula C25H42FNO and a molecular weight of 391.62 g/mol. Its IUPAC name is 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile
PubChem CID54051481
Molecular FormulaC25H42FNO
Molecular Weight391.62 g/mol
Exact Mass391.33
IUPAC Name2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile
SMILESCCCCCCCC1CCC(C2CCC(CCC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C25H42FNO/c1-3-4-5-6-7-9-21-11-13-22(14-12-21)23-15-18-25(28-2,19-16-23)17-8-10-24(26)20-27/h10,21-23H,3-9,11-19H2,1-2H3
InChIKeyLTEAPISAFTYPKB-UHFFFAOYSA-N
XLogP7.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 57.89
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile?
The IUPAC name of 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile (CID 54051481) is 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile.
What is the SMILES notation for 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile?
The canonical SMILES for 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile is CCCCCCCC1CCC(C2CCC(CCC=C(F)C#N)(OC)CC2)CC1.
What is the InChIKey of 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile?
The InChIKey is LTEAPISAFTYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FNO/c1-3-4-5-6-7-9-21-11-13-22(14-12-21)23-15-18-25(28-2,19-16-23)17-8-10-24(26)20-27/h10,21-23H,3-9,11-19H2,1-2H3.
What are the key properties of 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile?
2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile has a molecular weight of 391.62 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 54051481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).