benzotriazol-1-yl 4-(trifluoromethoxy)benzoate

C14H8F3N3O3 — CID 154725076

IUPACbenzotriazol-1-yl 4-(trifluoromethoxy)benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H8F3N3O3/c15-14(16,17)22-10-7-5-9(6-8-10)13(21)23-20-12-4-2-1-3-11(12)18-19-20/h1-8H
InChIKeySHAPBIDDFHHJEF-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.60
Rot. Bonds3

About benzotriazol-1-yl 4-(trifluoromethoxy)benzoate

benzotriazol-1-yl 4-(trifluoromethoxy)benzoate (PubChem CID 154725076) has the molecular formula C14H8F3N3O3 and a molecular weight of 323.23 g/mol. Its IUPAC name is benzotriazol-1-yl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-(trifluoromethoxy)benzoate
PubChem CID154725076
Molecular FormulaC14H8F3N3O3
Molecular Weight323.23 g/mol
Exact Mass323.05
IUPAC Namebenzotriazol-1-yl 4-(trifluoromethoxy)benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H8F3N3O3/c15-14(16,17)22-10-7-5-9(6-8-10)13(21)23-20-12-4-2-1-3-11(12)18-19-20/h1-8H
InChIKeySHAPBIDDFHHJEF-UHFFFAOYSA-N
XLogP2.60
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-(trifluoromethoxy)benzoate?
The IUPAC name of benzotriazol-1-yl 4-(trifluoromethoxy)benzoate (CID 154725076) is benzotriazol-1-yl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for benzotriazol-1-yl 4-(trifluoromethoxy)benzoate is O=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of benzotriazol-1-yl 4-(trifluoromethoxy)benzoate?
The InChIKey is SHAPBIDDFHHJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O3/c15-14(16,17)22-10-7-5-9(6-8-10)13(21)23-20-12-4-2-1-3-11(12)18-19-20/h1-8H.
What are the key properties of benzotriazol-1-yl 4-(trifluoromethoxy)benzoate?
benzotriazol-1-yl 4-(trifluoromethoxy)benzoate has a molecular weight of 323.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 154725076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).