2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile

C27H44FNO — CID 54106027

IUPAC2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCCCC1CCC(C2CCC(CCC=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C27H44FNO/c1-3-4-5-6-8-11-23-13-15-24(16-14-23)25-17-20-27(30-2,21-18-25)19-10-7-9-12-26(28)22-29/h7,9,12,23-25H,3-6,8,10-11,13-21H2,1-2H3
InChIKeyNDVHGJOREGFFDO-UHFFFAOYSA-N
MW417.65 g/mol
LogP8.44
Rot. Bonds12

About 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile

2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54106027) has the molecular formula C27H44FNO and a molecular weight of 417.65 g/mol. Its IUPAC name is 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile
PubChem CID54106027
Molecular FormulaC27H44FNO
Molecular Weight417.65 g/mol
Exact Mass417.34
IUPAC Name2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCCCC1CCC(C2CCC(CCC=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C27H44FNO/c1-3-4-5-6-8-11-23-13-15-24(16-14-23)25-17-20-27(30-2,21-18-25)19-10-7-9-12-26(28)22-29/h7,9,12,23-25H,3-6,8,10-11,13-21H2,1-2H3
InChIKeyNDVHGJOREGFFDO-UHFFFAOYSA-N
XLogP8.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.65
LogP ≤ 58.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile (CID 54106027) is 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile is CCCCCCCC1CCC(C2CCC(CCC=CC=C(F)C#N)(OC)CC2)CC1.
What is the InChIKey of 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is NDVHGJOREGFFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44FNO/c1-3-4-5-6-8-11-23-13-15-24(16-14-23)25-17-20-27(30-2,21-18-25)19-10-7-9-12-26(28)22-29/h7,9,12,23-25H,3-6,8,10-11,13-21H2,1-2H3.
What are the key properties of 2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile?
2-fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 417.65 g/mol, XLogP of 8.44, 12 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-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54106027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).