1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone

C16H18FN3O3 — CID 166282854

IUPAC1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone
SMILESO=C(Cn1cc(COC2CCOCC2)nn1)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c17-13-3-1-12(2-4-13)16(21)10-20-9-14(18-19-20)11-23-15-5-7-22-8-6-15/h1-4,9,15H,5-8,10-11H2
InChIKeyVKVDWCFAHKGTHL-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.00
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone (PubChem CID 166282854) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone
PubChem CID166282854
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone
SMILESO=C(Cn1cc(COC2CCOCC2)nn1)c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c17-13-3-1-12(2-4-13)16(21)10-20-9-14(18-19-20)11-23-15-5-7-22-8-6-15/h1-4,9,15H,5-8,10-11H2
InChIKeyVKVDWCFAHKGTHL-UHFFFAOYSA-N
XLogP2.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone (CID 166282854) is 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone is O=C(Cn1cc(COC2CCOCC2)nn1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone?
The InChIKey is VKVDWCFAHKGTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c17-13-3-1-12(2-4-13)16(21)10-20-9-14(18-19-20)11-23-15-5-7-22-8-6-15/h1-4,9,15H,5-8,10-11H2.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone has a molecular weight of 319.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(oxan-4-yloxymethyl)triazol-1-yl]ethanone is sourced from PubChem (CID 166282854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).