2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine

C13H18F2N2OS — CID 166682571

IUPAC2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine
SMILESCSc1ccc(C2CCOC2)c(CNCC(F)F)n1
InChIInChI=1S/C13H18F2N2OS/c1-19-13-3-2-10(9-4-5-18-8-9)11(17-13)6-16-7-12(14)15/h2-3,9,12,16H,4-8H2,1H3
InChIKeyBAMFZKQMXDVIKS-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.66
Rot. Bonds6

About 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine

2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine (PubChem CID 166682571) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine
PubChem CID166682571
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine
SMILESCSc1ccc(C2CCOC2)c(CNCC(F)F)n1
InChIInChI=1S/C13H18F2N2OS/c1-19-13-3-2-10(9-4-5-18-8-9)11(17-13)6-16-7-12(14)15/h2-3,9,12,16H,4-8H2,1H3
InChIKeyBAMFZKQMXDVIKS-UHFFFAOYSA-N
XLogP2.66
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine (CID 166682571) is 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine is CSc1ccc(C2CCOC2)c(CNCC(F)F)n1.
What is the InChIKey of 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine?
The InChIKey is BAMFZKQMXDVIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-19-13-3-2-10(9-4-5-18-8-9)11(17-13)6-16-7-12(14)15/h2-3,9,12,16H,4-8H2,1H3.
What are the key properties of 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine?
2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine has a molecular weight of 288.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[6-methylsulfanyl-3-(oxolan-3-yl)-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 166682571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).