1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

C11H17F3N2OS — CID 116617531

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CNCCC2N1CCSC(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)18-6-5-16-9-3-4-15-7-8(9)1-2-10(16)17/h8-9,15H,1-7H2
InChIKeyHJNQYWUECJWQSN-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.84
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 116617531) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID116617531
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CNCCC2N1CCSC(F)(F)F
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)18-6-5-16-9-3-4-15-7-8(9)1-2-10(16)17/h8-9,15H,1-7H2
InChIKeyHJNQYWUECJWQSN-UHFFFAOYSA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 116617531) is 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is O=C1CCC2CNCCC2N1CCSC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is HJNQYWUECJWQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c12-11(13,14)18-6-5-16-9-3-4-15-7-8(9)1-2-10(16)17/h8-9,15H,1-7H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 282.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 116617531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).