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

C17H13F4NOS — CID 16623249

IUPAC(E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C17H13F4NOS/c18-13-5-3-4-12(10-13)8-9-16(23)22-14-6-1-2-7-15(14)24-11-17(19,20)21/h1-10H,11H2,(H,22,23)/b9-8+
InChIKeyGYPGNVANRLSHHN-CMDGGOBGSA-N
MW355.36 g/mol
LogP5.13
Rot. Bonds5

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

(E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 16623249) has the molecular formula C17H13F4NOS and a molecular weight of 355.36 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
PubChem CID16623249
Molecular FormulaC17H13F4NOS
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Name(E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C17H13F4NOS/c18-13-5-3-4-12(10-13)8-9-16(23)22-14-6-1-2-7-15(14)24-11-17(19,20)21/h1-10H,11H2,(H,22,23)/b9-8+
InChIKeyGYPGNVANRLSHHN-CMDGGOBGSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 43041819
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
(E)-3-(3-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26955361
(E)-3-(3-fluorophenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123578
(E)-N-[2-(2-phenoxyethylsulfanyl)phenyl]-3-phenylprop-2-enamide
CID 25112017
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46426355
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 34762755
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide (CID 16623249) is (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(F)c1)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is GYPGNVANRLSHHN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13F4NOS/c18-13-5-3-4-12(10-13)8-9-16(23)22-14-6-1-2-7-15(14)24-11-17(19,20)21/h1-10H,11H2,(H,22,23)/b9-8+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 355.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 16623249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).