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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Related Compounds

3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[4-(1-hydroxyethyl)-2-methoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343851
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
3-(4-fluoro-2-iodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346952
3-[3-fluoro-2-iodo-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344997
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
CID 169344950
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242

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).