(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C12H14F3NO2S — CID 103915618

IUPAC(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-9-4-7-19-10(9)2-3-11(18)16(5-6-17)8-12(13,14)15/h2-4,7,17H,5-6,8H2,1H3/b3-2+
InChIKeyCBUBIHBNKOMEME-NSCUHMNNSA-N
MW293.31 g/mol
LogP2.45
Rot. Bonds5

About (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 103915618) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID103915618
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H14F3NO2S/c1-9-4-7-19-10(9)2-3-11(18)16(5-6-17)8-12(13,14)15/h2-4,7,17H,5-6,8H2,1H3/b3-2+
InChIKeyCBUBIHBNKOMEME-NSCUHMNNSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.45
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)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 103915618) is (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is CBUBIHBNKOMEME-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-9-4-7-19-10(9)2-3-11(18)16(5-6-17)8-12(13,14)15/h2-4,7,17H,5-6,8H2,1H3/b3-2+.
What are the key properties of (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 293.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxyethyl)-3-(3-methylthiophen-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 103915618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).