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

C8H10F3N3O2 — CID 62579977

IUPAC2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCCCO)nn1)C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)7(16)6-5-14(13-12-6)3-1-2-4-15/h5,15H,1-4H2
InChIKeyQWNBXNURMBADKB-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.80
Rot. Bonds5

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

2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone (PubChem CID 62579977) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone
PubChem CID62579977
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCCCO)nn1)C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)7(16)6-5-14(13-12-6)3-1-2-4-15/h5,15H,1-4H2
InChIKeyQWNBXNURMBADKB-UHFFFAOYSA-N
XLogP0.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone (CID 62579977) is 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone is O=C(c1cn(CCCCO)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone?
The InChIKey is QWNBXNURMBADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)7(16)6-5-14(13-12-6)3-1-2-4-15/h5,15H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(4-hydroxybutyl)triazol-4-yl]ethanone has a molecular weight of 237.18 g/mol, XLogP of 0.80, 5 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-(4-hydroxybutyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62579977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).