6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine

C18H17F3N4O — CID 130309830

IUPAC6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine
SMILESCc1ccc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1C
InChIInChI=1S/C18H17F3N4O/c1-11-4-7-17(22-12(11)2)26-10-13-9-25(24-23-13)14-5-6-16(19)15(8-14)18(3,20)21/h4-9H,10H2,1-3H3
InChIKeyPKXTZVWHAUOXPT-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.11
Rot. Bonds5

About 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine

6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine (PubChem CID 130309830) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine.

Molecular Properties

Compound Name6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine
PubChem CID130309830
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine
SMILESCc1ccc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1C
InChIInChI=1S/C18H17F3N4O/c1-11-4-7-17(22-12(11)2)26-10-13-9-25(24-23-13)14-5-6-16(19)15(8-14)18(3,20)21/h4-9H,10H2,1-3H3
InChIKeyPKXTZVWHAUOXPT-UHFFFAOYSA-N
XLogP4.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine?
The IUPAC name of 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine (CID 130309830) is 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine.
What is the SMILES notation for 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine?
The canonical SMILES for 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine is Cc1ccc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1C.
What is the InChIKey of 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine?
The InChIKey is PKXTZVWHAUOXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-11-4-7-17(22-12(11)2)26-10-13-9-25(24-23-13)14-5-6-16(19)15(8-14)18(3,20)21/h4-9H,10H2,1-3H3.
What are the key properties of 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine?
6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine has a molecular weight of 362.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-2,3-dimethylpyridine is sourced from PubChem (CID 130309830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).