2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone

C9H6F3N3O — CID 134239278

IUPAC2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone
SMILESCc1ccc2nnn(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C9H6F3N3O/c1-5-2-3-6-7(4-5)15(14-13-6)8(16)9(10,11)12/h2-4H,1H3
InChIKeyMPAWYTKUUNXNAD-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.94
Rot. Bonds

About 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone

2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone (PubChem CID 134239278) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone
PubChem CID134239278
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone
SMILESCc1ccc2nnn(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C9H6F3N3O/c1-5-2-3-6-7(4-5)15(14-13-6)8(16)9(10,11)12/h2-4H,1H3
InChIKeyMPAWYTKUUNXNAD-UHFFFAOYSA-N
XLogP1.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone (CID 134239278) is 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone is Cc1ccc2nnn(C(=O)C(F)(F)F)c2c1.
What is the InChIKey of 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone?
The InChIKey is MPAWYTKUUNXNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c1-5-2-3-6-7(4-5)15(14-13-6)8(16)9(10,11)12/h2-4H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone?
2,2,2-trifluoro-1-(6-methylbenzotriazol-1-yl)ethanone has a molecular weight of 229.16 g/mol, XLogP of 1.94, 0 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-(6-methylbenzotriazol-1-yl)ethanone is sourced from PubChem (CID 134239278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).