(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C11H11BrF3NO2S — CID 103857353

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H11BrF3NO2S/c12-9-3-1-8(19-9)2-4-10(18)16(5-6-17)7-11(13,14)15/h1-4,17H,5-7H2/b4-2+
InChIKeyPFHRBZPVOHXPOD-DUXPYHPUSA-N
MW358.18 g/mol
LogP2.91
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 103857353) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID103857353
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H11BrF3NO2S/c12-9-3-1-8(19-9)2-4-10(18)16(5-6-17)7-11(13,14)15/h1-4,17H,5-7H2/b4-2+
InChIKeyPFHRBZPVOHXPOD-DUXPYHPUSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.91
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

3-(5-bromothiophen-2-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
CID 79380946
2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
4-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 103915623
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103915340
(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103915450
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
CID 76949917
4-bromo-3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 81308078
methyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-methylamino]acetate
CID 43407643
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870200
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 103857353) is (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)N(CCO)CC(F)(F)F.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is PFHRBZPVOHXPOD-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-9-3-1-8(19-9)2-4-10(18)16(5-6-17)7-11(13,14)15/h1-4,17H,5-7H2/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 358.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 103857353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).