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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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575243
1-[2-(4-chloroanilino)ethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310742
methyl 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
CID 81319393
1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione
CID 62927371
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
1-[2-(5-methylhexan-2-ylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310661
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 55088230
N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
CID 63153946
1-(3-aminopropyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319762
5-(dimethylamino)-2-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyridazin-3-one
CID 114397467
1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310731

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).