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

C12H15F2NO2S — CID 107483217

IUPAC(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CCO)CC(F)F)s1
InChIInChI=1S/C12H15F2NO2S/c1-9-2-3-10(18-9)4-5-12(17)15(6-7-16)8-11(13)14/h2-5,11,16H,6-8H2,1H3/b5-4+
InChIKeyIWSVECVBSMDBFP-SNAWJCMRSA-N
MW275.32 g/mol
LogP2.16
Rot. Bonds6

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

(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 107483217) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID107483217
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(CCO)CC(F)F)s1
InChIInChI=1S/C12H15F2NO2S/c1-9-2-3-10(18-9)4-5-12(17)15(6-7-16)8-11(13)14/h2-5,11,16H,6-8H2,1H3/b5-4+
InChIKeyIWSVECVBSMDBFP-SNAWJCMRSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.16
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-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 107483217) is (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(CCO)CC(F)F)s1.
What is the InChIKey of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is IWSVECVBSMDBFP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-9-2-3-10(18-9)4-5-12(17)15(6-7-16)8-11(13)14/h2-5,11,16H,6-8H2,1H3/b5-4+.
What are the key properties of (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 275.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 107483217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).