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

C7H8F3N3O2 — CID 62579599

IUPAC2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCCO)nn1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)6(15)5-4-13(12-11-5)2-1-3-14/h4,14H,1-3H2
InChIKeyIMRYXRKOSRCWNT-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.41
Rot. Bonds4

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

2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone (PubChem CID 62579599) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone
PubChem CID62579599
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCCO)nn1)C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)6(15)5-4-13(12-11-5)2-1-3-14/h4,14H,1-3H2
InChIKeyIMRYXRKOSRCWNT-UHFFFAOYSA-N
XLogP0.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.41
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-(3-hydroxypropyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone (CID 62579599) is 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone is O=C(c1cn(CCCO)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone?
The InChIKey is IMRYXRKOSRCWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)6(15)5-4-13(12-11-5)2-1-3-14/h4,14H,1-3H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(3-hydroxypropyl)triazol-4-yl]ethanone has a molecular weight of 223.15 g/mol, XLogP of 0.41, 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-(3-hydroxypropyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62579599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).