2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine

C8H15F3N2OS — CID 62554891

IUPAC2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine
SMILESO=S1CCN(CCNCC(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2OS/c9-8(10,11)7-12-1-2-13-3-5-15(14)6-4-13/h12H,1-7H2
InChIKeyPDCFXYCHEXVPQE-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.20
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine (PubChem CID 62554891) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine
PubChem CID62554891
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine
SMILESO=S1CCN(CCNCC(F)(F)F)CC1
InChIInChI=1S/C8H15F3N2OS/c9-8(10,11)7-12-1-2-13-3-5-15(14)6-4-13/h12H,1-7H2
InChIKeyPDCFXYCHEXVPQE-UHFFFAOYSA-N
XLogP0.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine (CID 62554891) is 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine is O=S1CCN(CCNCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine?
The InChIKey is PDCFXYCHEXVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c9-8(10,11)7-12-1-2-13-3-5-15(14)6-4-13/h12H,1-7H2.
What are the key properties of 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine has a molecular weight of 244.28 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]ethanamine is sourced from PubChem (CID 62554891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).