3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine

C24H25F2NO2 — CID 67529409

IUPAC3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine
SMILESFC(F)(CCCCOc1cccc(OCc2ccccc2)c1)Cc1cccnc1
InChIInChI=1S/C24H25F2NO2/c25-24(26,17-21-10-7-14-27-18-21)13-4-5-15-28-22-11-6-12-23(16-22)29-19-20-8-2-1-3-9-20/h1-3,6-12,14,16,18H,4-5,13,15,17,19H2
InChIKeySQKOMOXKDYGDAG-UHFFFAOYSA-N
MW397.47 g/mol
LogP6.09
Rot. Bonds11

About 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine

3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine (PubChem CID 67529409) has the molecular formula C24H25F2NO2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine.

Molecular Properties

Compound Name3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine
PubChem CID67529409
Molecular FormulaC24H25F2NO2
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine
SMILESFC(F)(CCCCOc1cccc(OCc2ccccc2)c1)Cc1cccnc1
InChIInChI=1S/C24H25F2NO2/c25-24(26,17-21-10-7-14-27-18-21)13-4-5-15-28-22-11-6-12-23(16-22)29-19-20-8-2-1-3-9-20/h1-3,6-12,14,16,18H,4-5,13,15,17,19H2
InChIKeySQKOMOXKDYGDAG-UHFFFAOYSA-N
XLogP6.09
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 56.09
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 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine?
The IUPAC name of 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine (CID 67529409) is 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine.
What is the SMILES notation for 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine?
The canonical SMILES for 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine is FC(F)(CCCCOc1cccc(OCc2ccccc2)c1)Cc1cccnc1.
What is the InChIKey of 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine?
The InChIKey is SQKOMOXKDYGDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2/c25-24(26,17-21-10-7-14-27-18-21)13-4-5-15-28-22-11-6-12-23(16-22)29-19-20-8-2-1-3-9-20/h1-3,6-12,14,16,18H,4-5,13,15,17,19H2.
What are the key properties of 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine?
3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine has a molecular weight of 397.47 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-6-(3-phenylmethoxyphenoxy)hexyl]pyridine is sourced from PubChem (CID 67529409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).