2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile

C23H36FNO — CID 54051595

IUPAC2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCC1CCC(COC2CCC(CCC=CC=C(F)C#N)CC2)CC1
InChIInChI=1S/C23H36FNO/c1-2-6-19-9-11-21(12-10-19)18-26-23-15-13-20(14-16-23)7-4-3-5-8-22(24)17-25/h3,5,8,19-21,23H,2,4,6-7,9-16,18H2,1H3
InChIKeyLTGHJGQJTCTONT-UHFFFAOYSA-N
MW361.55 g/mol
LogP6.88
Rot. Bonds9

About 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile

2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54051595) has the molecular formula C23H36FNO and a molecular weight of 361.55 g/mol. Its IUPAC name is 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54051595
Molecular FormulaC23H36FNO
Molecular Weight361.55 g/mol
Exact Mass361.28
IUPAC Name2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCC1CCC(COC2CCC(CCC=CC=C(F)C#N)CC2)CC1
InChIInChI=1S/C23H36FNO/c1-2-6-19-9-11-21(12-10-19)18-26-23-15-13-20(14-16-23)7-4-3-5-8-22(24)17-25/h3,5,8,19-21,23H,2,4,6-7,9-16,18H2,1H3
InChIKeyLTGHJGQJTCTONT-UHFFFAOYSA-N
XLogP6.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile (CID 54051595) is 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile is CCCC1CCC(COC2CCC(CCC=CC=C(F)C#N)CC2)CC1.
What is the InChIKey of 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is LTGHJGQJTCTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO/c1-2-6-19-9-11-21(12-10-19)18-26-23-15-13-20(14-16-23)7-4-3-5-8-22(24)17-25/h3,5,8,19-21,23H,2,4,6-7,9-16,18H2,1H3.
What are the key properties of 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile?
2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 361.55 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54051595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).