(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

C11H13F2NO2S — CID 104857415

IUPAC(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H13F2NO2S/c1-8-4-5-17-9(8)2-3-10(16)14-6-11(12,13)7-15/h2-5,15H,6-7H2,1H3,(H,14,16)/b3-2+
InChIKeyXZASSOWMHNYJLU-NSCUHMNNSA-N
MW261.29 g/mol
LogP1.81
Rot. Bonds5

About (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 104857415) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID104857415
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H13F2NO2S/c1-8-4-5-17-9(8)2-3-10(16)14-6-11(12,13)7-15/h2-5,15H,6-7H2,1H3,(H,14,16)/b3-2+
InChIKeyXZASSOWMHNYJLU-NSCUHMNNSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 104857415) is (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)NCC(F)(F)CO.
What is the InChIKey of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is XZASSOWMHNYJLU-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c1-8-4-5-17-9(8)2-3-10(16)14-6-11(12,13)7-15/h2-5,15H,6-7H2,1H3,(H,14,16)/b3-2+.
What are the key properties of (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 261.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 104857415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).