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

C9H9F6N3O2 — CID 62579979

IUPAC2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(CCCOCC(F)(F)F)nn1)C(F)(F)F
InChIInChI=1S/C9H9F6N3O2/c10-8(11,12)5-20-3-1-2-18-4-6(16-17-18)7(19)9(13,14)15/h4H,1-3,5H2
InChIKeyKWQCAIBNOSZHRT-UHFFFAOYSA-N
MW305.18 g/mol
LogP1.99
Rot. Bonds6

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

2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone (PubChem CID 62579979) has the molecular formula C9H9F6N3O2 and a molecular weight of 305.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone
PubChem CID62579979
Molecular FormulaC9H9F6N3O2
Molecular Weight305.18 g/mol
Exact Mass305.06
IUPAC Name2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone
SMILESO=C(c1cn(CCCOCC(F)(F)F)nn1)C(F)(F)F
InChIInChI=1S/C9H9F6N3O2/c10-8(11,12)5-20-3-1-2-18-4-6(16-17-18)7(19)9(13,14)15/h4H,1-3,5H2
InChIKeyKWQCAIBNOSZHRT-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
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-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone (CID 62579979) is 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone is O=C(c1cn(CCCOCC(F)(F)F)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone?
The InChIKey is KWQCAIBNOSZHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6N3O2/c10-8(11,12)5-20-3-1-2-18-4-6(16-17-18)7(19)9(13,14)15/h4H,1-3,5H2.
What are the key properties of 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone has a molecular weight of 305.18 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62579979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).