2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone

C10H8F3N3O2 — CID 62580353

IUPAC2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone
SMILESCc1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)o1
InChIInChI=1S/C10H8F3N3O2/c1-6-2-3-7(18-6)4-16-5-8(14-15-16)9(17)10(11,12)13/h2-3,5H,4H2,1H3
InChIKeyDBYOZVCGQALALU-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.97
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone (PubChem CID 62580353) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone
PubChem CID62580353
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone
SMILESCc1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)o1
InChIInChI=1S/C10H8F3N3O2/c1-6-2-3-7(18-6)4-16-5-8(14-15-16)9(17)10(11,12)13/h2-3,5H,4H2,1H3
InChIKeyDBYOZVCGQALALU-UHFFFAOYSA-N
XLogP1.97
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone (CID 62580353) is 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone is Cc1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)o1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is DBYOZVCGQALALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-6-2-3-7(18-6)4-16-5-8(14-15-16)9(17)10(11,12)13/h2-3,5H,4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 259.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62580353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).