[(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate

C14H16F3N3O4 — CID 147786276

IUPAC[(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate
SMILESN/C(CC1OCCCCO1)=N/OC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)10-3-4-19-8-9(10)13(21)24-20-11(18)7-12-22-5-1-2-6-23-12/h3-4,8,12H,1-2,5-7H2,(H2,18,20)
InChIKeyHITDLPQVKPGYIG-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.07
Rot. Bonds4

About [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate

[(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 147786276) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID147786276
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name[(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate
SMILESN/C(CC1OCCCCO1)=N/OC(=O)c1cnccc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)10-3-4-19-8-9(10)13(21)24-20-11(18)7-12-22-5-1-2-6-23-12/h3-4,8,12H,1-2,5-7H2,(H2,18,20)
InChIKeyHITDLPQVKPGYIG-UHFFFAOYSA-N
XLogP2.07
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate (CID 147786276) is [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate is N/C(CC1OCCCCO1)=N/OC(=O)c1cnccc1C(F)(F)F.
What is the InChIKey of [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HITDLPQVKPGYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c15-14(16,17)10-3-4-19-8-9(10)13(21)24-20-11(18)7-12-22-5-1-2-6-23-12/h3-4,8,12H,1-2,5-7H2,(H2,18,20).
What are the key properties of [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate?
[(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-amino-2-(1,3-dioxepan-2-yl)ethylidene]amino] 4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 147786276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).