1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone

C6H4F5N3O — CID 62579982

IUPAC1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CC(F)F)nn1)C(F)(F)F
InChIInChI=1S/C6H4F5N3O/c7-4(8)2-14-1-3(12-13-14)5(15)6(9,10)11/h1,4H,2H2
InChIKeyCYMTXSAUOGYWEB-UHFFFAOYSA-N
MW229.11 g/mol
LogP1.29
Rot. Bonds3

About 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62579982) has the molecular formula C6H4F5N3O and a molecular weight of 229.11 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62579982
Molecular FormulaC6H4F5N3O
Molecular Weight229.11 g/mol
Exact Mass229.03
IUPAC Name1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CC(F)F)nn1)C(F)(F)F
InChIInChI=1S/C6H4F5N3O/c7-4(8)2-14-1-3(12-13-14)5(15)6(9,10)11/h1,4H,2H2
InChIKeyCYMTXSAUOGYWEB-UHFFFAOYSA-N
XLogP1.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62579982) is 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CC(F)F)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is CYMTXSAUOGYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5N3O/c7-4(8)2-14-1-3(12-13-14)5(15)6(9,10)11/h1,4H,2H2.
What are the key properties of 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 229.11 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62579982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).