1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one

C14H15F3N2OS — CID 81310834

IUPAC1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCc1ccsc1CNCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H15F3N2OS/c1-10-5-8-21-11(10)9-18-6-7-19-12(14(15,16)17)3-2-4-13(19)20/h2-5,8,18H,6-7,9H2,1H3
InChIKeyLGOUWWVNSQNLEF-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.03
Rot. Bonds5

About 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81310834) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81310834
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCc1ccsc1CNCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H15F3N2OS/c1-10-5-8-21-11(10)9-18-6-7-19-12(14(15,16)17)3-2-4-13(19)20/h2-5,8,18H,6-7,9H2,1H3
InChIKeyLGOUWWVNSQNLEF-UHFFFAOYSA-N
XLogP3.03
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.03
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-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one (CID 81310834) is 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one is Cc1ccsc1CNCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is LGOUWWVNSQNLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-10-5-8-21-11(10)9-18-6-7-19-12(14(15,16)17)3-2-4-13(19)20/h2-5,8,18H,6-7,9H2,1H3.
What are the key properties of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 316.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81310834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).