6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine

C15H13F3N4O3 — CID 171353980

IUPAC6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
SMILESCCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H13F3N4O3/c1-2-25-13-8-7-12(22(23)24)14(20-13)21-19-9-10-3-5-11(6-4-10)15(16,17)18/h3-9H,2H2,1H3,(H,20,21)/b19-9+
InChIKeyHDXAMQQKSHFVQA-DJKKODMXSA-N
MW354.29 g/mol
LogP3.85
Rot. Bonds6

About 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine

6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine (PubChem CID 171353980) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
PubChem CID171353980
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
SMILESCCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H13F3N4O3/c1-2-25-13-8-7-12(22(23)24)14(20-13)21-19-9-10-3-5-11(6-4-10)15(16,17)18/h3-9H,2H2,1H3,(H,20,21)/b19-9+
InChIKeyHDXAMQQKSHFVQA-DJKKODMXSA-N
XLogP3.85
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]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-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine?
The IUPAC name of 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine (CID 171353980) is 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine?
The canonical SMILES for 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine is CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine?
The InChIKey is HDXAMQQKSHFVQA-DJKKODMXSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-2-25-13-8-7-12(22(23)24)14(20-13)21-19-9-10-3-5-11(6-4-10)15(16,17)18/h3-9H,2H2,1H3,(H,20,21)/b19-9+.
What are the key properties of 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine?
6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine has a molecular weight of 354.29 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-nitro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 171353980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).