6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine

C21H17F4NO3S — CID 10296934

IUPAC6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
SMILESCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C21H17F4NO3S/c1-3-29-18-12-17(13-6-10-16(11-7-13)30(2,27)28)19(20(26-18)21(23,24)25)14-4-8-15(22)9-5-14/h4-12H,3H2,1-2H3
InChIKeyXGONYOLEZPFZPF-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.38
Rot. Bonds5

About 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine

6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine (PubChem CID 10296934) has the molecular formula C21H17F4NO3S and a molecular weight of 439.43 g/mol. Its IUPAC name is 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
PubChem CID10296934
Molecular FormulaC21H17F4NO3S
Molecular Weight439.43 g/mol
Exact Mass439.09
IUPAC Name6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
SMILESCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C21H17F4NO3S/c1-3-29-18-12-17(13-6-10-16(11-7-13)30(2,27)28)19(20(26-18)21(23,24)25)14-4-8-15(22)9-5-14/h4-12H,3H2,1-2H3
InChIKeyXGONYOLEZPFZPF-UHFFFAOYSA-N
XLogP5.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine (CID 10296934) is 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine is CCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
The InChIKey is XGONYOLEZPFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO3S/c1-3-29-18-12-17(13-6-10-16(11-7-13)30(2,27)28)19(20(26-18)21(23,24)25)14-4-8-15(22)9-5-14/h4-12H,3H2,1-2H3.
What are the key properties of 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine?
6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine has a molecular weight of 439.43 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 10296934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).