1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

C13H13ClF2N4O2 — CID 12806814

IUPAC1-[(6-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(Oc1cccc(Cl)n1)n1cncn1
InChIInChI=1S/C13H13ClF2N4O2/c1-13(5-15,6-16)11(21)12(20-8-17-7-18-20)22-10-4-2-3-9(14)19-10/h2-4,7-8,12H,5-6H2,1H3
InChIKeyCASNPCALDGZQOD-UHFFFAOYSA-N
MW330.72 g/mol
LogP2.42
Rot. Bonds7

About 1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12806814) has the molecular formula C13H13ClF2N4O2 and a molecular weight of 330.72 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID12806814
Molecular FormulaC13H13ClF2N4O2
Molecular Weight330.72 g/mol
Exact Mass330.07
IUPAC Name1-[(6-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(Oc1cccc(Cl)n1)n1cncn1
InChIInChI=1S/C13H13ClF2N4O2/c1-13(5-15,6-16)11(21)12(20-8-17-7-18-20)22-10-4-2-3-9(14)19-10/h2-4,7-8,12H,5-6H2,1H3
InChIKeyCASNPCALDGZQOD-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

Computed Properties (RDKit)

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

Analyze 1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one with MolForge

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Related Compounds

(Z)-isopropyl 3-(3-(2-chloro-6-isopropoxypyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 58503800
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-[(5-Chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806813
4-Chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806822
C15H10ClFN4O2
CID 12923252
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-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-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12806814) is 1-[(6-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-[(6-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-[(6-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(Oc1cccc(Cl)n1)n1cncn1.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is CASNPCALDGZQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4O2/c1-13(5-15,6-16)11(21)12(20-8-17-7-18-20)22-10-4-2-3-9(14)19-10/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-[(6-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-[(6-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 12806814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).