(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C17H13F3N2O3 — CID 11439510

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)15-5-1-11(10-21-15)2-6-16(23)22-12-3-4-13-14(9-12)25-8-7-24-13/h1-6,9-10H,7-8H2,(H,22,23)/b6-2+
InChIKeyDXKGHALLKWGYEQ-QHHAFSJGSA-N
MW350.30 g/mol
LogP3.52
Rot. Bonds3

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 11439510) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID11439510
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)15-5-1-11(10-21-15)2-6-16(23)22-12-3-4-13-14(9-12)25-8-7-24-13/h1-6,9-10H,7-8H2,(H,22,23)/b6-2+
InChIKeyDXKGHALLKWGYEQ-QHHAFSJGSA-N
XLogP3.52
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 11439510) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is DXKGHALLKWGYEQ-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)15-5-1-11(10-21-15)2-6-16(23)22-12-3-4-13-14(9-12)25-8-7-24-13/h1-6,9-10H,7-8H2,(H,22,23)/b6-2+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 350.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 11439510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).