2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine

C26H34F3NO2 — CID 58953230

IUPAC2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
SMILESCCCC1CCC(CCCOc2ccc(-c3ccc(OCC)c(F)c3C(F)F)nc2)CC1
InChIInChI=1S/C26H34F3NO2/c1-3-6-18-8-10-19(11-9-18)7-5-16-32-20-12-14-22(30-17-20)21-13-15-23(31-4-2)25(27)24(21)26(28)29/h12-15,17-19,26H,3-11,16H2,1-2H3
InChIKeyKXGVWARWTAYLCA-UHFFFAOYSA-N
MW449.56 g/mol
LogP7.99
Rot. Bonds11

About 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine

2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine (PubChem CID 58953230) has the molecular formula C26H34F3NO2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
PubChem CID58953230
Molecular FormulaC26H34F3NO2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
SMILESCCCC1CCC(CCCOc2ccc(-c3ccc(OCC)c(F)c3C(F)F)nc2)CC1
InChIInChI=1S/C26H34F3NO2/c1-3-6-18-8-10-19(11-9-18)7-5-16-32-20-12-14-22(30-17-20)21-13-15-23(31-4-2)25(27)24(21)26(28)29/h12-15,17-19,26H,3-11,16H2,1-2H3
InChIKeyKXGVWARWTAYLCA-UHFFFAOYSA-N
XLogP7.99
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
The IUPAC name of 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine (CID 58953230) is 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
The canonical SMILES for 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine is CCCC1CCC(CCCOc2ccc(-c3ccc(OCC)c(F)c3C(F)F)nc2)CC1.
What is the InChIKey of 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
The InChIKey is KXGVWARWTAYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO2/c1-3-6-18-8-10-19(11-9-18)7-5-16-32-20-12-14-22(30-17-20)21-13-15-23(31-4-2)25(27)24(21)26(28)29/h12-15,17-19,26H,3-11,16H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine has a molecular weight of 449.56 g/mol, XLogP of 7.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine is sourced from PubChem (CID 58953230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).