2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine

C26H28F3NO — CID 141128296

IUPAC2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine
SMILESCC(C)(C)c1ccc(-c2ccc(OC(CCCC(F)(F)F)c3ccccc3)cn2)cc1
InChIInChI=1S/C26H28F3NO/c1-25(2,3)21-13-11-19(12-14-21)23-16-15-22(18-30-23)31-24(10-7-17-26(27,28)29)20-8-5-4-6-9-20/h4-6,8-9,11-16,18,24H,7,10,17H2,1-3H3
InChIKeyBAXMYOVDVQOQDC-UHFFFAOYSA-N
MW427.51 g/mol
LogP7.90
Rot. Bonds7

About 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine

2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine (PubChem CID 141128296) has the molecular formula C26H28F3NO and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine
PubChem CID141128296
Molecular FormulaC26H28F3NO
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine
SMILESCC(C)(C)c1ccc(-c2ccc(OC(CCCC(F)(F)F)c3ccccc3)cn2)cc1
InChIInChI=1S/C26H28F3NO/c1-25(2,3)21-13-11-19(12-14-21)23-16-15-22(18-30-23)31-24(10-7-17-26(27,28)29)20-8-5-4-6-9-20/h4-6,8-9,11-16,18,24H,7,10,17H2,1-3H3
InChIKeyBAXMYOVDVQOQDC-UHFFFAOYSA-N
XLogP7.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine?
The IUPAC name of 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine (CID 141128296) is 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine is CC(C)(C)c1ccc(-c2ccc(OC(CCCC(F)(F)F)c3ccccc3)cn2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine?
The InChIKey is BAXMYOVDVQOQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO/c1-25(2,3)21-13-11-19(12-14-21)23-16-15-22(18-30-23)31-24(10-7-17-26(27,28)29)20-8-5-4-6-9-20/h4-6,8-9,11-16,18,24H,7,10,17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine?
2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine has a molecular weight of 427.51 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-(5,5,5-trifluoro-1-phenylpentoxy)pyridine is sourced from PubChem (CID 141128296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).