N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine

C7H12F3NO2S — CID 130294652

IUPACN-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine
SMILESCONCC1(SCC(F)(F)F)COC1
InChIInChI=1S/C7H12F3NO2S/c1-12-11-2-6(3-13-4-6)14-5-7(8,9)10/h11H,2-5H2,1H3
InChIKeyAXLCMPVJJPBOGO-UHFFFAOYSA-N
MW231.24 g/mol
LogP1.20
Rot. Bonds5

About N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine

N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine (PubChem CID 130294652) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine.

Molecular Properties

Compound NameN-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine
PubChem CID130294652
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC NameN-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine
SMILESCONCC1(SCC(F)(F)F)COC1
InChIInChI=1S/C7H12F3NO2S/c1-12-11-2-6(3-13-4-6)14-5-7(8,9)10/h11H,2-5H2,1H3
InChIKeyAXLCMPVJJPBOGO-UHFFFAOYSA-N
XLogP1.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine?
The IUPAC name of N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine (CID 130294652) is N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine.
What is the SMILES notation for N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine?
The canonical SMILES for N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine is CONCC1(SCC(F)(F)F)COC1.
What is the InChIKey of N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine?
The InChIKey is AXLCMPVJJPBOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-12-11-2-6(3-13-4-6)14-5-7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine?
N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine has a molecular weight of 231.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[3-(2,2,2-trifluoroethylsulfanyl)oxetan-3-yl]methanamine is sourced from PubChem (CID 130294652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).