1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone

C8H4F3N3O — CID 3358778

IUPAC1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(n1nnc2ccccc21)C(F)(F)F
InChIInChI=1S/C8H4F3N3O/c9-8(10,11)7(15)14-6-4-2-1-3-5(6)12-13-14/h1-4H
InChIKeyGVQIQOIKWUOEJP-UHFFFAOYSA-N
MW215.13 g/mol
LogP1.63
Rot. Bonds

About 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone

1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone (PubChem CID 3358778) has the molecular formula C8H4F3N3O and a molecular weight of 215.13 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone
PubChem CID3358778
Molecular FormulaC8H4F3N3O
Molecular Weight215.13 g/mol
Exact Mass215.03
IUPAC Name1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(n1nnc2ccccc21)C(F)(F)F
InChIInChI=1S/C8H4F3N3O/c9-8(10,11)7(15)14-6-4-2-1-3-5(6)12-13-14/h1-4H
InChIKeyGVQIQOIKWUOEJP-UHFFFAOYSA-N
XLogP1.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone (CID 3358778) is 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone is O=C(n1nnc2ccccc21)C(F)(F)F.
What is the InChIKey of 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is GVQIQOIKWUOEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O/c9-8(10,11)7(15)14-6-4-2-1-3-5(6)12-13-14/h1-4H.
What are the key properties of 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone?
1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 215.13 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 3358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).