3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H7BrF4N6O — CID 169345835

IUPAC3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(Br)cc1OCC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C12H7BrF4N6O/c13-7-1-10(24-5-12(15,16)17)9(2-8(7)14)19-4-6(3-18)11-20-22-23-21-11/h1-2,4,19H,5H2,(H,20,21,22,23)
InChIKeyRXTLJSJGZJIRIV-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345835) has the molecular formula C12H7BrF4N6O and a molecular weight of 407.13 g/mol. Its IUPAC name is 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345835
Molecular FormulaC12H7BrF4N6O
Molecular Weight407.13 g/mol
Exact Mass405.98
IUPAC Name3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)c(Br)cc1OCC(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C12H7BrF4N6O/c13-7-1-10(24-5-12(15,16)17)9(2-8(7)14)19-4-6(3-18)11-20-22-23-21-11/h1-2,4,19H,5H2,(H,20,21,22,23)
InChIKeyRXTLJSJGZJIRIV-UHFFFAOYSA-N
XLogP3.02
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)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 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345835) is 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)c(Br)cc1OCC(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RXTLJSJGZJIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4N6O/c13-7-1-10(24-5-12(15,16)17)9(2-8(7)14)19-4-6(3-18)11-20-22-23-21-11/h1-2,4,19H,5H2,(H,20,21,22,23).
What are the key properties of 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 407.13 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).