2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine

C17H12F6N4O — CID 130309829

IUPAC2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine
SMILESCC(F)(F)c1cc(-n2cc(COc3ccc(C(F)(F)F)cn3)nn2)ccc1F
InChIInChI=1S/C17H12F6N4O/c1-16(19,20)13-6-12(3-4-14(13)18)27-8-11(25-26-27)9-28-15-5-2-10(7-24-15)17(21,22)23/h2-8H,9H2,1H3
InChIKeySCSZXNAQKYLEOJ-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.51
Rot. Bonds5

About 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine (PubChem CID 130309829) has the molecular formula C17H12F6N4O and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine
PubChem CID130309829
Molecular FormulaC17H12F6N4O
Molecular Weight402.30 g/mol
Exact Mass402.09
IUPAC Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine
SMILESCC(F)(F)c1cc(-n2cc(COc3ccc(C(F)(F)F)cn3)nn2)ccc1F
InChIInChI=1S/C17H12F6N4O/c1-16(19,20)13-6-12(3-4-14(13)18)27-8-11(25-26-27)9-28-15-5-2-10(7-24-15)17(21,22)23/h2-8H,9H2,1H3
InChIKeySCSZXNAQKYLEOJ-UHFFFAOYSA-N
XLogP4.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine (CID 130309829) is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine is CC(F)(F)c1cc(-n2cc(COc3ccc(C(F)(F)F)cn3)nn2)ccc1F.
What is the InChIKey of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is SCSZXNAQKYLEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O/c1-16(19,20)13-6-12(3-4-14(13)18)27-8-11(25-26-27)9-28-15-5-2-10(7-24-15)17(21,22)23/h2-8H,9H2,1H3.
What are the key properties of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine?
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 402.30 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 130309829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).