(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C17H18F3NO4 — CID 90554750

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)10-21(13-5-7-23-8-6-13)16(22)4-2-12-1-3-14-15(9-12)25-11-24-14/h1-4,9,13H,5-8,10-11H2/b4-2+
InChIKeyZBMZGEYPFBHKJD-DUXPYHPUSA-N
MW357.33 g/mol
LogP3.00
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 90554750) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID90554750
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C17H18F3NO4/c18-17(19,20)10-21(13-5-7-23-8-6-13)16(22)4-2-12-1-3-14-15(9-12)25-11-24-14/h1-4,9,13H,5-8,10-11H2/b4-2+
InChIKeyZBMZGEYPFBHKJD-DUXPYHPUSA-N
XLogP3.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-3-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(oxan-4-yl)prop-2-enamide
CID 71801511
(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554786
3-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
CID 71796144
(E)-3-(3-aminophenyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 115343806
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 90554750) is (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is ZBMZGEYPFBHKJD-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-17(19,20)10-21(13-5-7-23-8-6-13)16(22)4-2-12-1-3-14-15(9-12)25-11-24-14/h1-4,9,13H,5-8,10-11H2/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 357.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 90554750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).