(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

C19H16F3NO3 — CID 26594339

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c20-19(21,22)15-5-1-13(2-6-15)9-10-23-18(24)8-4-14-3-7-16-17(11-14)26-12-25-16/h1-8,11H,9-10,12H2,(H,23,24)/b8-4+
InChIKeyDLNLCYALPJJNGZ-XBXARRHUSA-N
MW363.34 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 26594339) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
PubChem CID26594339
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO3/c20-19(21,22)15-5-1-13(2-6-15)9-10-23-18(24)8-4-14-3-7-16-17(11-14)26-12-25-16/h1-8,11H,9-10,12H2,(H,23,24)/b8-4+
InChIKeyDLNLCYALPJJNGZ-XBXARRHUSA-N
XLogP3.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9097940
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 26594339) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is DLNLCYALPJJNGZ-XBXARRHUSA-N. The full InChI is InChI=1S/C19H16F3NO3/c20-19(21,22)15-5-1-13(2-6-15)9-10-23-18(24)8-4-14-3-7-16-17(11-14)26-12-25-16/h1-8,11H,9-10,12H2,(H,23,24)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 363.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 26594339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).