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

C11H12BrF2NO2S — CID 107483004

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N(CCO)CC(F)F
InChIInChI=1S/C11H12BrF2NO2S/c12-9-3-1-8(18-9)2-4-11(17)15(5-6-16)7-10(13)14/h1-4,10,16H,5-7H2/b4-2+
InChIKeySNWVRDBHOOVIDX-DUXPYHPUSA-N
MW340.19 g/mol
LogP2.61
Rot. Bonds6

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

(E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 107483004) has the molecular formula C11H12BrF2NO2S and a molecular weight of 340.19 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID107483004
Molecular FormulaC11H12BrF2NO2S
Molecular Weight340.19 g/mol
Exact Mass338.97
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)N(CCO)CC(F)F
InChIInChI=1S/C11H12BrF2NO2S/c12-9-3-1-8(18-9)2-4-11(17)15(5-6-16)7-10(13)14/h1-4,10,16H,5-7H2/b4-2+
InChIKeySNWVRDBHOOVIDX-DUXPYHPUSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 52.61
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-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide (CID 107483004) is (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)N(CCO)CC(F)F.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is SNWVRDBHOOVIDX-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H12BrF2NO2S/c12-9-3-1-8(18-9)2-4-11(17)15(5-6-16)7-10(13)14/h1-4,10,16H,5-7H2/b4-2+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 340.19 g/mol, XLogP of 2.61, 6 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-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 107483004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).