2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone

C9H6F3N3O2 — CID 83182613

IUPAC2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(Cc2ccoc2)nn1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)8(16)7-4-15(14-13-7)3-6-1-2-17-5-6/h1-2,4-5H,3H2
InChIKeyPESAMVHWUKJXIR-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.66
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone (PubChem CID 83182613) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone
PubChem CID83182613
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(Cc2ccoc2)nn1)C(F)(F)F
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)8(16)7-4-15(14-13-7)3-6-1-2-17-5-6/h1-2,4-5H,3H2
InChIKeyPESAMVHWUKJXIR-UHFFFAOYSA-N
XLogP1.66
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone (CID 83182613) is 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone is O=C(c1cn(Cc2ccoc2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone?
The InChIKey is PESAMVHWUKJXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)8(16)7-4-15(14-13-7)3-6-1-2-17-5-6/h1-2,4-5H,3H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(furan-3-ylmethyl)triazol-4-yl]ethanone has a molecular weight of 245.16 g/mol, XLogP of 1.66, 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-(furan-3-ylmethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 83182613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).