3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine

C21H18F3N — CID 23190501

IUPAC3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(F)nc3F)cc2)cc1
InChIInChI=1S/C21H18F3N/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19(22)21(24)25-20(18)23/h5-13H,2-4H2,1H3
InChIKeyITIWORINNCUYTN-UHFFFAOYSA-N
MW341.38 g/mol
LogP6.18
Rot. Bonds5

About 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine

3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine (PubChem CID 23190501) has the molecular formula C21H18F3N and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine.

Molecular Properties

Compound Name3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine
PubChem CID23190501
Molecular FormulaC21H18F3N
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(F)nc3F)cc2)cc1
InChIInChI=1S/C21H18F3N/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19(22)21(24)25-20(18)23/h5-13H,2-4H2,1H3
InChIKeyITIWORINNCUYTN-UHFFFAOYSA-N
XLogP6.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.38
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
2-fluoro-6-heptyl-3-[4-(4-octylphenyl)phenyl]pyridine
CID 91388044
6-decyl-2-fluoro-3-[4-(4-octylphenyl)phenyl]pyridine
CID 90821137
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
1-(4-butylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 161123973
2-fluoro-3-(4-heptylphenyl)-6-(4-nonylphenyl)pyridine
CID 18172843
2,5-difluoro-4-[4-(4-octylphenyl)phenyl]phenol
CID 54446748
4-fluoro-5-(4-nonylphenyl)-2-(4-pentylphenyl)pyrimidine
CID 70492698
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine?
The IUPAC name of 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine (CID 23190501) is 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine.
What is the SMILES notation for 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine?
The canonical SMILES for 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine is CCCCc1ccc(-c2ccc(-c3cc(F)c(F)nc3F)cc2)cc1.
What is the InChIKey of 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine?
The InChIKey is ITIWORINNCUYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19(22)21(24)25-20(18)23/h5-13H,2-4H2,1H3.
What are the key properties of 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine?
3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine has a molecular weight of 341.38 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butylphenyl)phenyl]-2,5,6-trifluoropyridine is sourced from PubChem (CID 23190501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).