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

C8H10F3N3O2 — CID 62581967

IUPAC2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone
SMILESCC(C)(O)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-7(2,16)4-14-3-5(12-13-14)6(15)8(9,10)11/h3,16H,4H2,1-2H3
InChIKeyPCBUAVNTRWVPPX-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.79
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone (PubChem CID 62581967) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone
PubChem CID62581967
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone
SMILESCC(C)(O)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O2/c1-7(2,16)4-14-3-5(12-13-14)6(15)8(9,10)11/h3,16H,4H2,1-2H3
InChIKeyPCBUAVNTRWVPPX-UHFFFAOYSA-N
XLogP0.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.79
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-methylpropyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone (CID 62581967) is 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone is CC(C)(O)Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone?
The InChIKey is PCBUAVNTRWVPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-7(2,16)4-14-3-5(12-13-14)6(15)8(9,10)11/h3,16H,4H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]ethanone has a molecular weight of 237.18 g/mol, XLogP of 0.79, 3 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-methylpropyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62581967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).