N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide

C13H15ClF3NO2S — CID 78874336

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(C)OCC(F)(F)F
InChIInChI=1S/C13H15ClF3NO2S/c1-3-6-18(7-10-4-5-11(14)21-10)12(19)9(2)20-8-13(15,16)17/h3-5,9H,1,6-8H2,2H3
InChIKeyMYZILOWZAFDGNG-UHFFFAOYSA-N
MW341.78 g/mol
LogP3.88
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide

N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 78874336) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID78874336
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(C)OCC(F)(F)F
InChIInChI=1S/C13H15ClF3NO2S/c1-3-6-18(7-10-4-5-11(14)21-10)12(19)9(2)20-8-13(15,16)17/h3-5,9H,1,6-8H2,2H3
InChIKeyMYZILOWZAFDGNG-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide (CID 78874336) is N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C(C)OCC(F)(F)F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is MYZILOWZAFDGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c1-3-6-18(7-10-4-5-11(14)21-10)12(19)9(2)20-8-13(15,16)17/h3-5,9H,1,6-8H2,2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 341.78 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 78874336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).