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

C7H5F6N3O — CID 64566160

IUPAC2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCC(F)(F)F)nn1)C(F)(F)F
InChIInChI=1S/C7H5F6N3O/c8-6(9,10)1-2-16-3-4(14-15-16)5(17)7(11,12)13/h3H,1-2H2
InChIKeyGNBCZNBUUYJBLG-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.98
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone (PubChem CID 64566160) has the molecular formula C7H5F6N3O and a molecular weight of 261.12 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
PubChem CID64566160
Molecular FormulaC7H5F6N3O
Molecular Weight261.12 g/mol
Exact Mass261.03
IUPAC Name2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCC(F)(F)F)nn1)C(F)(F)F
InChIInChI=1S/C7H5F6N3O/c8-6(9,10)1-2-16-3-4(14-15-16)5(17)7(11,12)13/h3H,1-2H2
InChIKeyGNBCZNBUUYJBLG-UHFFFAOYSA-N
XLogP1.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
CID 62580885
1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 65097564
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
2,2,2-trifluoro-1-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]ethanone
CID 55092005
2,2,2-trifluoro-1-[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]ethanone
CID 62579598
2,2,2-trifluoro-1-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazol-4-yl]ethanone
CID 62582335
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581074
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone (CID 64566160) is 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone is O=C(c1cn(CCC(F)(F)F)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone?
The InChIKey is GNBCZNBUUYJBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6N3O/c8-6(9,10)1-2-16-3-4(14-15-16)5(17)7(11,12)13/h3H,1-2H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone has a molecular weight of 261.12 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone is sourced from PubChem (CID 64566160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).