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

C9H5F3N4O4 — CID 62580535

IUPAC2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(Cc2ccc([N+](=O)[O-])o2)nn1)C(F)(F)F
InChIInChI=1S/C9H5F3N4O4/c10-9(11,12)8(17)6-4-15(14-13-6)3-5-1-2-7(20-5)16(18)19/h1-2,4H,3H2
InChIKeyIDAPZFVTNRGWIQ-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.57
Rot. Bonds4

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

2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone (PubChem CID 62580535) has the molecular formula C9H5F3N4O4 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone
PubChem CID62580535
Molecular FormulaC9H5F3N4O4
Molecular Weight290.16 g/mol
Exact Mass290.03
IUPAC Name2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(Cc2ccc([N+](=O)[O-])o2)nn1)C(F)(F)F
InChIInChI=1S/C9H5F3N4O4/c10-9(11,12)8(17)6-4-15(14-13-6)3-5-1-2-7(20-5)16(18)19/h1-2,4H,3H2
InChIKeyIDAPZFVTNRGWIQ-UHFFFAOYSA-N
XLogP1.57
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone (CID 62580535) is 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone is O=C(c1cn(Cc2ccc([N+](=O)[O-])o2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is IDAPZFVTNRGWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O4/c10-9(11,12)8(17)6-4-15(14-13-6)3-5-1-2-7(20-5)16(18)19/h1-2,4H,3H2.
What are the key properties of 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 290.16 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62580535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).