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

C13H13Cl2FN4O2 — CID 12806822

IUPAC4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(CCl)(CCl)C(=O)C(Oc1cccc(F)n1)n1cncn1
InChIInChI=1S/C13H13Cl2FN4O2/c1-13(5-14,6-15)11(21)12(20-8-17-7-18-20)22-10-4-2-3-9(16)19-10/h2-4,7-8,12H,5-6H2,1H3
InChIKeyYWPKLPFVCIINSF-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.44
Rot. Bonds7

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

4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12806822) has the molecular formula C13H13Cl2FN4O2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID12806822
Molecular FormulaC13H13Cl2FN4O2
Molecular Weight347.18 g/mol
Exact Mass346.04
IUPAC Name4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(CCl)(CCl)C(=O)C(Oc1cccc(F)n1)n1cncn1
InChIInChI=1S/C13H13Cl2FN4O2/c1-13(5-14,6-15)11(21)12(20-8-17-7-18-20)22-10-4-2-3-9(16)19-10/h2-4,7-8,12H,5-6H2,1H3
InChIKeyYWPKLPFVCIINSF-UHFFFAOYSA-N
XLogP2.44
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12806822) is 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(CCl)(CCl)C(=O)C(Oc1cccc(F)n1)n1cncn1.
What is the InChIKey of 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is YWPKLPFVCIINSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O2/c1-13(5-14,6-15)11(21)12(20-8-17-7-18-20)22-10-4-2-3-9(16)19-10/h2-4,7-8,12H,5-6H2,1H3.
What are the key properties of 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?
4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 347.18 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethyl)-1-[(6-fluoro-2-pyridinyl)oxy]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 12806822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).