(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C19H15ClF3NO3 — CID 134047226

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H15ClF3NO3/c1-24(10-13-4-2-3-5-14(13)19(21,22)23)17(25)7-6-12-8-15(20)18-16(9-12)26-11-27-18/h2-9H,10-11H2,1H3/b7-6+
InChIKeyRCUUXFTUWXGFIL-VOTSOKGWSA-N
MW397.78 g/mol
LogP4.76
Rot. Bonds4

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 134047226) has the molecular formula C19H15ClF3NO3 and a molecular weight of 397.78 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID134047226
Molecular FormulaC19H15ClF3NO3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H15ClF3NO3/c1-24(10-13-4-2-3-5-14(13)19(21,22)23)17(25)7-6-12-8-15(20)18-16(9-12)26-11-27-18/h2-9H,10-11H2,1H3/b7-6+
InChIKeyRCUUXFTUWXGFIL-VOTSOKGWSA-N
XLogP4.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047167
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333310
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 75405145
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 38724277
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
(E)-3-(4-acetamidophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047465
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 9187496
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
CID 39756962
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 134047226) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is CN(Cc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is RCUUXFTUWXGFIL-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H15ClF3NO3/c1-24(10-13-4-2-3-5-14(13)19(21,22)23)17(25)7-6-12-8-15(20)18-16(9-12)26-11-27-18/h2-9H,10-11H2,1H3/b7-6+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 397.78 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 134047226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).