2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine

C28H32F3NO2 — CID 22913337

IUPAC2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine
SMILESCCCCOC(COc1ccc(-c2ccc(-c3ccc(CCCC)cn3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H32F3NO2/c1-3-5-7-21-8-17-26(32-19-21)24-11-9-22(10-12-24)23-13-15-25(16-14-23)34-20-27(28(29,30)31)33-18-6-4-2/h8-17,19,27H,3-7,18,20H2,1-2H3
InChIKeyOHUMHQZQVNVXAH-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.88
Rot. Bonds12

About 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine

2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine (PubChem CID 22913337) has the molecular formula C28H32F3NO2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine.

Molecular Properties

Compound Name2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine
PubChem CID22913337
Molecular FormulaC28H32F3NO2
Molecular Weight471.56 g/mol
Exact Mass471.24
IUPAC Name2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine
SMILESCCCCOC(COc1ccc(-c2ccc(-c3ccc(CCCC)cn3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C28H32F3NO2/c1-3-5-7-21-8-17-26(32-19-21)24-11-9-22(10-12-24)23-13-15-25(16-14-23)34-20-27(28(29,30)31)33-18-6-4-2/h8-17,19,27H,3-7,18,20H2,1-2H3
InChIKeyOHUMHQZQVNVXAH-UHFFFAOYSA-N
XLogP7.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.88
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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Related Compounds

2-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-5-hexylpyrimidine
CID 22913188
2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
CID 22913252
5-pentyl-2-[4-(4-propoxyphenyl)phenyl]pyridine
CID 19859964
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
2-(4-butoxyphenyl)-5-(3-propoxypropyl)pyridine
CID 19807929
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838
5-(3-butoxypropyl)-2-(4-decoxyphenyl)pyridine
CID 19807965
5-decyl-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 14401544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine?
The IUPAC name of 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine (CID 22913337) is 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine.
What is the SMILES notation for 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine?
The canonical SMILES for 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine is CCCCOC(COc1ccc(-c2ccc(-c3ccc(CCCC)cn3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine?
The InChIKey is OHUMHQZQVNVXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO2/c1-3-5-7-21-8-17-26(32-19-21)24-11-9-22(10-12-24)23-13-15-25(16-14-23)34-20-27(28(29,30)31)33-18-6-4-2/h8-17,19,27H,3-7,18,20H2,1-2H3.
What are the key properties of 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine?
2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine has a molecular weight of 471.56 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]phenyl]-5-butylpyridine is sourced from PubChem (CID 22913337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).