[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate

C15H10F3N3O2 — CID 91738689

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(OC(=O)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C15H10F3N3O2/c1-9-6-7-13(23-14(22)15(16,17)18)12(8-9)21-19-10-4-2-3-5-11(10)20-21/h2-8H,1H3
InChIKeyPZJVDYPMSNLYCR-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.20
Rot. Bonds2

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate (PubChem CID 91738689) has the molecular formula C15H10F3N3O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate
PubChem CID91738689
Molecular FormulaC15H10F3N3O2
Molecular Weight321.26 g/mol
Exact Mass321.07
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(OC(=O)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C15H10F3N3O2/c1-9-6-7-13(23-14(22)15(16,17)18)12(8-9)21-19-10-4-2-3-5-11(10)20-21/h2-8H,1H3
InChIKeyPZJVDYPMSNLYCR-UHFFFAOYSA-N
XLogP3.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate (CID 91738689) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate is Cc1ccc(OC(=O)C(F)(F)F)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate?
The InChIKey is PZJVDYPMSNLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2/c1-9-6-7-13(23-14(22)15(16,17)18)12(8-9)21-19-10-4-2-3-5-11(10)20-21/h2-8H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 321.26 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91738689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).