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

C11H6F4N6S — CID 169346310

IUPAC3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(SC(F)(F)F)cc1F)c1nn[nH]n1
InChIInChI=1S/C11H6F4N6S/c12-8-3-7(22-11(13,14)15)1-2-9(8)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21)
InChIKeyFMABXYZVEZXTFF-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.93
Rot. Bonds4

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

3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346310) has the molecular formula C11H6F4N6S and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346310
Molecular FormulaC11H6F4N6S
Molecular Weight330.27 g/mol
Exact Mass330.03
IUPAC Name3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(SC(F)(F)F)cc1F)c1nn[nH]n1
InChIInChI=1S/C11H6F4N6S/c12-8-3-7(22-11(13,14)15)1-2-9(8)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21)
InChIKeyFMABXYZVEZXTFF-UHFFFAOYSA-N
XLogP2.93
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-4-(trifluoromethylsulfanyl)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

Related Compounds

3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-N-methylbenzamide
CID 169346501
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
2-(2H-tetrazol-5-yl)-3-[2,3,5-trifluoro-4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169343975
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-[4-(4-fluorophenoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346973
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344997
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345835
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346310) is 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(SC(F)(F)F)cc1F)c1nn[nH]n1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FMABXYZVEZXTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N6S/c12-8-3-7(22-11(13,14)15)1-2-9(8)17-5-6(4-16)10-18-20-21-19-10/h1-3,5,17H,(H,18,19,20,21).
What are the key properties of 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 330.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).