N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline

C13H9F3N4 — CID 670675

IUPACN-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline
SMILESFc1ccc(NCn2nnc3ccccc32)c(F)c1F
InChIInChI=1S/C13H9F3N4/c14-8-5-6-10(13(16)12(8)15)17-7-20-11-4-2-1-3-9(11)18-19-20/h1-6,17H,7H2
InChIKeyDVVFNVSYEZOITA-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.92
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline

N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline (PubChem CID 670675) has the molecular formula C13H9F3N4 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline
PubChem CID670675
Molecular FormulaC13H9F3N4
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline
SMILESFc1ccc(NCn2nnc3ccccc32)c(F)c1F
InChIInChI=1S/C13H9F3N4/c14-8-5-6-10(13(16)12(8)15)17-7-20-11-4-2-1-3-9(11)18-19-20/h1-6,17H,7H2
InChIKeyDVVFNVSYEZOITA-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline (CID 670675) is N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline is Fc1ccc(NCn2nnc3ccccc32)c(F)c1F.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline?
The InChIKey is DVVFNVSYEZOITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4/c14-8-5-6-10(13(16)12(8)15)17-7-20-11-4-2-1-3-9(11)18-19-20/h1-6,17H,7H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline?
N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline has a molecular weight of 278.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-2,3,4-trifluoroaniline is sourced from PubChem (CID 670675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).