(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide

C17H14F3NOS — CID 59498131

IUPAC(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide
SMILESCc1ccc(NC(=O)/C=C(/Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NOS/c1-12-7-9-13(10-8-12)21-16(22)11-15(17(18,19)20)23-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,22)/b15-11+
InChIKeyOZKXTRMUVSSEPP-RVDMUPIBSA-N
MW337.37 g/mol
LogP5.17
Rot. Bonds4

About (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide

(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide (PubChem CID 59498131) has the molecular formula C17H14F3NOS and a molecular weight of 337.37 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide
PubChem CID59498131
Molecular FormulaC17H14F3NOS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide
SMILESCc1ccc(NC(=O)/C=C(/Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NOS/c1-12-7-9-13(10-8-12)21-16(22)11-15(17(18,19)20)23-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,22)/b15-11+
InChIKeyOZKXTRMUVSSEPP-RVDMUPIBSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 55.17
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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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide?
The IUPAC name of (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide (CID 59498131) is (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide.
What is the SMILES notation for (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide?
The canonical SMILES for (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide is Cc1ccc(NC(=O)/C=C(/Sc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide?
The InChIKey is OZKXTRMUVSSEPP-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14F3NOS/c1-12-7-9-13(10-8-12)21-16(22)11-15(17(18,19)20)23-14-5-3-2-4-6-14/h2-11H,1H3,(H,21,22)/b15-11+.
What are the key properties of (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide?
(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide has a molecular weight of 337.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide is sourced from PubChem (CID 59498131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).