2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile

C12H3F3N8 — CID 169344733

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
SMILESN#CC(=CNc1c(F)c(C#N)c(F)c(F)c1C#N)c1nn[nH]n1
InChIInChI=1S/C12H3F3N8/c13-8-6(2-17)10(15)11(7(3-18)9(8)14)19-4-5(1-16)12-20-22-23-21-12/h4,19H,(H,20,21,22,23)
InChIKeySZQJHBYDBJQMPX-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.34
Rot. Bonds3

About 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile (PubChem CID 169344733) has the molecular formula C12H3F3N8 and a molecular weight of 316.21 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
PubChem CID169344733
Molecular FormulaC12H3F3N8
Molecular Weight316.21 g/mol
Exact Mass316.04
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile
SMILESN#CC(=CNc1c(F)c(C#N)c(F)c(F)c1C#N)c1nn[nH]n1
InChIInChI=1S/C12H3F3N8/c13-8-6(2-17)10(15)11(7(3-18)9(8)14)19-4-5(1-16)12-20-22-23-21-12/h4,19H,(H,20,21,22,23)
InChIKeySZQJHBYDBJQMPX-UHFFFAOYSA-N
XLogP1.34
TPSA137.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile with MolForge

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Related Compounds

3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343402
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
CID 169346313
3-(2,6-dichloro-3-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344006
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile (CID 169344733) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile is N#CC(=CNc1c(F)c(C#N)c(F)c(F)c1C#N)c1nn[nH]n1.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The InChIKey is SZQJHBYDBJQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F3N8/c13-8-6(2-17)10(15)11(7(3-18)9(8)14)19-4-5(1-16)12-20-22-23-21-12/h4,19H,(H,20,21,22,23).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile has a molecular weight of 316.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,5,6-trifluorobenzene-1,4-dicarbonitrile is sourced from PubChem (CID 169344733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).