6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine

C16H13F4N7O — CID 86647355

IUPAC6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine
SMILESCn1nnnc1C(=NOCc1cccc(N)n1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C16H13F4N7O/c1-27-15(23-25-26-27)14(24-28-8-9-4-2-7-12(21)22-9)10-5-3-6-11(13(10)17)16(18,19)20/h2-7H,8H2,1H3,(H2,21,22)
InChIKeyZMYJGPMXGOFZMR-UHFFFAOYSA-N
MW395.32 g/mol
LogP2.31
Rot. Bonds5

About 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine

6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine (PubChem CID 86647355) has the molecular formula C16H13F4N7O and a molecular weight of 395.32 g/mol. Its IUPAC name is 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine
PubChem CID86647355
Molecular FormulaC16H13F4N7O
Molecular Weight395.32 g/mol
Exact Mass395.11
IUPAC Name6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine
SMILESCn1nnnc1C(=NOCc1cccc(N)n1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C16H13F4N7O/c1-27-15(23-25-26-27)14(24-28-8-9-4-2-7-12(21)22-9)10-5-3-6-11(13(10)17)16(18,19)20/h2-7H,8H2,1H3,(H2,21,22)
InChIKeyZMYJGPMXGOFZMR-UHFFFAOYSA-N
XLogP2.31
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine?
The IUPAC name of 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine (CID 86647355) is 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine.
What is the SMILES notation for 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine?
The canonical SMILES for 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine is Cn1nnnc1C(=NOCc1cccc(N)n1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine?
The InChIKey is ZMYJGPMXGOFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N7O/c1-27-15(23-25-26-27)14(24-28-8-9-4-2-7-12(21)22-9)10-5-3-6-11(13(10)17)16(18,19)20/h2-7H,8H2,1H3,(H2,21,22).
What are the key properties of 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine?
6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine has a molecular weight of 395.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[[2-fluoro-3-(trifluoromethyl)phenyl]-(1-methyltetrazol-5-yl)methylidene]amino]oxymethyl]pyridin-2-amine is sourced from PubChem (CID 86647355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).