5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine

C41H32F8N2 — CID 88512446

IUPAC5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1F.CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1F
InChIInChI=1S/C21H17F4N.C20H15F4N/c1-2-3-16-8-9-17(12-19(16)22)14-4-6-15(7-5-14)18-10-11-20(26-13-18)21(23,24)25;1-2-13-3-8-16(11-18(13)21)14-4-6-15(7-5-14)17-9-10-19(25-12-17)20(22,23)24/h4-13H,2-3H2,1H3;3-12H,2H2,1H3
InChIKeyZKITZASGDWMWMR-UHFFFAOYSA-N
MW704.71 g/mol
LogP12.66
Rot. Bonds7

About 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine

5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine (PubChem CID 88512446) has the molecular formula C41H32F8N2 and a molecular weight of 704.71 g/mol. Its IUPAC name is 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine
PubChem CID88512446
Molecular FormulaC41H32F8N2
Molecular Weight704.71 g/mol
Exact Mass704.24
IUPAC Name5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1F.CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1F
InChIInChI=1S/C21H17F4N.C20H15F4N/c1-2-3-16-8-9-17(12-19(16)22)14-4-6-15(7-5-14)18-10-11-20(26-13-18)21(23,24)25;1-2-13-3-8-16(11-18(13)21)14-4-6-15(7-5-14)17-9-10-19(25-12-17)20(22,23)24/h4-13H,2-3H2,1H3;3-12H,2H2,1H3
InChIKeyZKITZASGDWMWMR-UHFFFAOYSA-N
XLogP12.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine (CID 88512446) is 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine is CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1F.CCc1ccc(-c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)cc1F.
What is the InChIKey of 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine?
The InChIKey is ZKITZASGDWMWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N.C20H15F4N/c1-2-3-16-8-9-17(12-19(16)22)14-4-6-15(7-5-14)18-10-11-20(26-13-18)21(23,24)25;1-2-13-3-8-16(11-18(13)21)14-4-6-15(7-5-14)17-9-10-19(25-12-17)20(22,23)24/h4-13H,2-3H2,1H3;3-12H,2H2,1H3.
What are the key properties of 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine?
5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine has a molecular weight of 704.71 g/mol, XLogP of 12.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 88512446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).