1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one

C13H12ClF3N2OS — CID 81310492

IUPAC1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCNCc1ccc(Cl)s1
InChIInChI=1S/C13H12ClF3N2OS/c14-11-5-4-9(21-11)8-18-6-7-19-10(13(15,16)17)2-1-3-12(19)20/h1-5,18H,6-8H2
InChIKeyIFZARUPZFBINLC-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310492) has the molecular formula C13H12ClF3N2OS and a molecular weight of 336.77 g/mol. Its IUPAC name is 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310492
Molecular FormulaC13H12ClF3N2OS
Molecular Weight336.77 g/mol
Exact Mass336.03
IUPAC Name1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1CCNCc1ccc(Cl)s1
InChIInChI=1S/C13H12ClF3N2OS/c14-11-5-4-9(21-11)8-18-6-7-19-10(13(15,16)17)2-1-3-12(19)20/h1-5,18H,6-8H2
InChIKeyIFZARUPZFBINLC-UHFFFAOYSA-N
XLogP3.37
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310492) is 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1CCNCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is IFZARUPZFBINLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2OS/c14-11-5-4-9(21-11)8-18-6-7-19-10(13(15,16)17)2-1-3-12(19)20/h1-5,18H,6-8H2.
What are the key properties of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 336.77 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).