3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H11F3N6O — CID 169343030

IUPAC3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccc(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C13H11F3N6O/c1-2-23-11-4-3-9(13(14,15)16)5-10(11)18-7-8(6-17)12-19-21-22-20-12/h3-5,7,18H,2H2,1H3,(H,19,20,21,22)
InChIKeyVRJIVPNSBMANMS-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.59
Rot. Bonds5

About 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343030) has the molecular formula C13H11F3N6O and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343030
Molecular FormulaC13H11F3N6O
Molecular Weight324.27 g/mol
Exact Mass324.09
IUPAC Name3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccc(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C13H11F3N6O/c1-2-23-11-4-3-9(13(14,15)16)5-10(11)18-7-8(6-17)12-19-21-22-20-12/h3-5,7,18H,2H2,1H3,(H,19,20,21,22)
InChIKeyVRJIVPNSBMANMS-UHFFFAOYSA-N
XLogP2.59
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345431
3-[2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344960
3-[4-(difluoromethoxy)-3-ethoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344830
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344997
3-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345835
2-(2H-tetrazol-5-yl)-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]prop-2-enenitrile
CID 169346124
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441
3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343406
3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346540

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343030) is 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCOc1ccc(C(F)(F)F)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VRJIVPNSBMANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O/c1-2-23-11-4-3-9(13(14,15)16)5-10(11)18-7-8(6-17)12-19-21-22-20-12/h3-5,7,18H,2H2,1H3,(H,19,20,21,22).
What are the key properties of 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 324.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).