1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

C13H13ClF2N4O2 — CID 12806813

IUPAC1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(CF)(CF)C(=O)C(Oc1ccc(Cl)cn1)n1cncn1
InChIInChI=1S/C13H13ClF2N4O2/c1-13(5-15,6-16)11(21)12(20-8-17-7-19-20)22-10-3-2-9(14)4-18-10/h2-4,7-8,12H,5-6H2,1H3
InChIKeyMCJDESRQYLURGZ-UHFFFAOYSA-N
MW330.72 g/mol
LogP2.42
Rot. Bonds7

About 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12806813) has the molecular formula C13H13ClF2N4O2 and a molecular weight of 330.72 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID12806813
Molecular FormulaC13H13ClF2N4O2
Molecular Weight330.72 g/mol
Exact Mass330.07
IUPAC Name1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(CF)(CF)C(=O)C(Oc1ccc(Cl)cn1)n1cncn1
InChIInChI=1S/C13H13ClF2N4O2/c1-13(5-15,6-16)11(21)12(20-8-17-7-19-20)22-10-3-2-9(14)4-18-10/h2-4,7-8,12H,5-6H2,1H3
InChIKeyMCJDESRQYLURGZ-UHFFFAOYSA-N
XLogP2.42
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(6-Chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806814
4-Chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806822
4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200582
4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574963
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574964
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574967
1-(4-Chlorophenoxy)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574968
1-(4-Fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574970
1-(4-Fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574980
4-[(3,5-Dichloro-2-pyridinyl)oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574982
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12806813) is 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(CF)(CF)C(=O)C(Oc1ccc(Cl)cn1)n1cncn1.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is MCJDESRQYLURGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4O2/c1-13(5-15,6-16)11(21)12(20-8-17-7-19-20)22-10-3-2-9(14)4-18-10/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 330.72 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 12806813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).