3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H11FN6O2 — CID 169343010

IUPAC3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)ccc1OC1COC1)c1nn[nH]n1
InChIInChI=1S/C13H11FN6O2/c14-9-1-2-12(22-10-6-21-7-10)11(3-9)16-5-8(4-15)13-17-19-20-18-13/h1-3,5,10,16H,6-7H2,(H,17,18,19,20)
InChIKeyZPJPNXSPDLCPQT-UHFFFAOYSA-N
MW302.27 g/mol
LogP1.09
Rot. Bonds5

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

3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343010) has the molecular formula C13H11FN6O2 and a molecular weight of 302.27 g/mol. Its IUPAC name is 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343010
Molecular FormulaC13H11FN6O2
Molecular Weight302.27 g/mol
Exact Mass302.09
IUPAC Name3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(F)ccc1OC1COC1)c1nn[nH]n1
InChIInChI=1S/C13H11FN6O2/c14-9-1-2-12(22-10-6-21-7-10)11(3-9)16-5-8(4-15)13-17-19-20-18-13/h1-3,5,10,16H,6-7H2,(H,17,18,19,20)
InChIKeyZPJPNXSPDLCPQT-UHFFFAOYSA-N
XLogP1.09
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343010) is 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(F)ccc1OC1COC1)c1nn[nH]n1.
What is the InChIKey of 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZPJPNXSPDLCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O2/c14-9-1-2-12(22-10-6-21-7-10)11(3-9)16-5-8(4-15)13-17-19-20-18-13/h1-3,5,10,16H,6-7H2,(H,17,18,19,20).
What are the key properties of 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 302.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(oxetan-3-yloxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).