4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C13H16F2N4O2 — CID 12806795

IUPAC4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(CF)C(O)C(Oc1cccc(F)n1)n1cncn1
InChIInChI=1S/C13H16F2N4O2/c1-13(2,6-14)11(20)12(19-8-16-7-17-19)21-10-5-3-4-9(15)18-10/h3-5,7-8,11-12,20H,6H2,1-2H3
InChIKeyMNXTVWWGIQRXBH-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.75
Rot. Bonds6

About 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 12806795) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID12806795
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(CF)C(O)C(Oc1cccc(F)n1)n1cncn1
InChIInChI=1S/C13H16F2N4O2/c1-13(2,6-14)11(20)12(19-8-16-7-17-19)21-10-5-3-4-9(15)18-10/h3-5,7-8,11-12,20H,6H2,1-2H3
InChIKeyMNXTVWWGIQRXBH-UHFFFAOYSA-N
XLogP1.75
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[(4-phenyl-2-pyridinyl)oxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11037247
3,3-Dimethyl-4-fluoro-1-(6-fluoro-pyridin-2-yl-oxy)-1-(1,2,4-triazol-1-yl)-butan-2-one
CID 12806794
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-ol
CID 13200580
1-(5-Chloropyridin-2-yl)oxy-3,3,4,4,5,5,5-heptafluoro-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol
CID 20151800
3,3-Dimethyl-1-(1,2,4-triazol-1-yl)-1-[(3,5,6-trifluoro-2-pyridinyl)oxy]butan-2-one
CID 20393916
1-[(6-Fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 20393917
1-[(6-Chloro-2-pyridinyl)oxy]-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20473285
2-(2,4-Difluorophenyl)-3-pyridin-2-yloxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57995468
(Z)-2-methyl-4-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]but-3-ene-1,2-diol
CID 163454682
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759433
2,2-Dimethyl-4-(1,2,4-triazol-1-yl)-8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
CID 45110570
2,2-Dimethyl-4-(1,2,4-triazol-1-yl)-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]octan-3-ol
CID 45110702

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 12806795) is 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(CF)C(O)C(Oc1cccc(F)n1)n1cncn1.
What is the InChIKey of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is MNXTVWWGIQRXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-13(2,6-14)11(20)12(19-8-16-7-17-19)21-10-5-3-4-9(15)18-10/h3-5,7-8,11-12,20H,6H2,1-2H3.
What are the key properties of 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 298.29 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(6-fluoro-2-pyridinyl)oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 12806795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).