(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide

C15H12F3NO2S — CID 16623227

IUPAC(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)10-22-13-6-2-1-5-12(13)19-14(20)8-7-11-4-3-9-21-11/h1-9H,10H2,(H,19,20)/b8-7+
InChIKeyHTKFQYCHUJPKDE-BQYQJAHWSA-N
MW327.33 g/mol
LogP4.59
Rot. Bonds5

About (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 16623227) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
PubChem CID16623227
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Name(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccco1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C15H12F3NO2S/c16-15(17,18)10-22-13-6-2-1-5-12(13)19-14(20)8-7-11-4-3-9-21-11/h1-9H,10H2,(H,19,20)/b8-7+
InChIKeyHTKFQYCHUJPKDE-BQYQJAHWSA-N
XLogP4.59
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide (CID 16623227) is (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccco1)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is HTKFQYCHUJPKDE-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c16-15(17,18)10-22-13-6-2-1-5-12(13)19-14(20)8-7-11-4-3-9-21-11/h1-9H,10H2,(H,19,20)/b8-7+.
What are the key properties of (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 327.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 16623227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).