[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate

C17H13F3N2O4 — CID 2821532

IUPAC[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESNC(=NOC(=O)c1cccc(C(F)(F)F)c1)C1COc2ccccc2O1
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)11-5-3-4-10(8-11)16(23)26-22-15(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H2,21,22)
InChIKeyWPFQXLCVBZHMES-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.97
Rot. Bonds3

About [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate

[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 2821532) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID2821532
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESNC(=NOC(=O)c1cccc(C(F)(F)F)c1)C1COc2ccccc2O1
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)11-5-3-4-10(8-11)16(23)26-22-15(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H2,21,22)
InChIKeyWPFQXLCVBZHMES-UHFFFAOYSA-N
XLogP2.97
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate (CID 2821532) is [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is NC(=NOC(=O)c1cccc(C(F)(F)F)c1)C1COc2ccccc2O1.
What is the InChIKey of [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is WPFQXLCVBZHMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-17(19,20)11-5-3-4-10(8-11)16(23)26-22-15(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H2,21,22).
What are the key properties of [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate?
[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 366.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2821532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).