2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone

C12H10F3N3O2 — CID 62581782

IUPAC2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CC(O)c2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)11(20)9-6-18(17-16-9)7-10(19)8-4-2-1-3-5-8/h1-6,10,19H,7H2
InChIKeyHQEHEIQNTXBISP-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.76
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone (PubChem CID 62581782) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
PubChem CID62581782
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CC(O)c2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)11(20)9-6-18(17-16-9)7-10(19)8-4-2-1-3-5-8/h1-6,10,19H,7H2
InChIKeyHQEHEIQNTXBISP-UHFFFAOYSA-N
XLogP1.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone (CID 62581782) is 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone is O=C(c1cn(CC(O)c2ccccc2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone?
The InChIKey is HQEHEIQNTXBISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)11(20)9-6-18(17-16-9)7-10(19)8-4-2-1-3-5-8/h1-6,10,19H,7H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone has a molecular weight of 285.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62581782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).