3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H13FN6O2 — CID 169346792

IUPAC3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOC(OC)c1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H13FN6O2/c1-21-13(22-2)8-3-4-10(14)11(5-8)16-7-9(6-15)12-17-19-20-18-12/h3-5,7,13,16H,1-2H3,(H,17,18,19,20)
InChIKeyZTAJRNIOHIDTSR-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.61
Rot. Bonds6

About 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346792) has the molecular formula C13H13FN6O2 and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346792
Molecular FormulaC13H13FN6O2
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Name3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOC(OC)c1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C13H13FN6O2/c1-21-13(22-2)8-3-4-10(14)11(5-8)16-7-9(6-15)12-17-19-20-18-12/h3-5,7,13,16H,1-2H3,(H,17,18,19,20)
InChIKeyZTAJRNIOHIDTSR-UHFFFAOYSA-N
XLogP1.61
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346792) is 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COC(OC)c1ccc(F)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZTAJRNIOHIDTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O2/c1-21-13(22-2)8-3-4-10(14)11(5-8)16-7-9(6-15)12-17-19-20-18-12/h3-5,7,13,16H,1-2H3,(H,17,18,19,20).
What are the key properties of 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 304.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).