2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile

C12H9F3N6O — CID 169343356

IUPAC2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OCC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C12H9F3N6O/c13-12(14,15)7-22-10-4-2-1-3-9(10)17-6-8(5-16)11-18-20-21-19-11/h1-4,6,17H,7H2,(H,18,19,20,21)
InChIKeyMQPGPZLZGRMILU-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.12
Rot. Bonds5

About 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile

2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile (PubChem CID 169343356) has the molecular formula C12H9F3N6O and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile
PubChem CID169343356
Molecular FormulaC12H9F3N6O
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1OCC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C12H9F3N6O/c13-12(14,15)7-22-10-4-2-1-3-9(10)17-6-8(5-16)11-18-20-21-19-11/h1-4,6,17H,7H2,(H,18,19,20,21)
InChIKeyMQPGPZLZGRMILU-UHFFFAOYSA-N
XLogP2.12
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile 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 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile (CID 169343356) is 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile is N#CC(=CNc1ccccc1OCC(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile?
The InChIKey is MQPGPZLZGRMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O/c13-12(14,15)7-22-10-4-2-1-3-9(10)17-6-8(5-16)11-18-20-21-19-11/h1-4,6,17H,7H2,(H,18,19,20,21).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile?
2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile has a molecular weight of 310.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[2-(2,2,2-trifluoroethoxy)anilino]prop-2-enenitrile is sourced from PubChem (CID 169343356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).