1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole

C13H7F3N4O2 — CID 745021

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nnc2ccccc21
InChIInChI=1S/C13H7F3N4O2/c14-13(15,16)8-5-6-11(12(7-8)20(21)22)19-10-4-2-1-3-9(10)17-18-19/h1-7H
InChIKeyVDZZUTLSGXXZHK-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.35
Rot. Bonds2

About 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole

1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole (PubChem CID 745021) has the molecular formula C13H7F3N4O2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole
PubChem CID745021
Molecular FormulaC13H7F3N4O2
Molecular Weight308.22 g/mol
Exact Mass308.05
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nnc2ccccc21
InChIInChI=1S/C13H7F3N4O2/c14-13(15,16)8-5-6-11(12(7-8)20(21)22)19-10-4-2-1-3-9(10)17-18-19/h1-7H
InChIKeyVDZZUTLSGXXZHK-UHFFFAOYSA-N
XLogP3.35
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole (CID 745021) is 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1nnc2ccccc21.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole?
The InChIKey is VDZZUTLSGXXZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2/c14-13(15,16)8-5-6-11(12(7-8)20(21)22)19-10-4-2-1-3-9(10)17-18-19/h1-7H.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole?
1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole has a molecular weight of 308.22 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]benzotriazole is sourced from PubChem (CID 745021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).