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

C18H14F3NO3 — CID 9097940

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)13-3-5-14(6-4-13)22-17(23)8-2-12-1-7-15-16(11-12)25-10-9-24-15/h1-8,11H,9-10H2,(H,22,23)/b8-2+
InChIKeyOGNGUDCUYVELCQ-KRXBUXKQSA-N
MW349.31 g/mol
LogP4.13
Rot. Bonds3

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

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 9097940) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID9097940
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)13-3-5-14(6-4-13)22-17(23)8-2-12-1-7-15-16(11-12)25-10-9-24-15/h1-8,11H,9-10H2,(H,22,23)/b8-2+
InChIKeyOGNGUDCUYVELCQ-KRXBUXKQSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.13
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-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617229
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 9097940) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OGNGUDCUYVELCQ-KRXBUXKQSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-18(20,21)13-3-5-14(6-4-13)22-17(23)8-2-12-1-7-15-16(11-12)25-10-9-24-15/h1-8,11H,9-10H2,(H,22,23)/b8-2+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 349.31 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 9097940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).