2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine

C9H18F3NO2S — CID 81188663

IUPAC2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine
SMILESCC(C)(N)CS(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(2,13)7-16(14)5-3-4-15-6-9(10,11)12/h3-7,13H2,1-2H3
InChIKeyZNECLZIMBUIHTO-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.44
Rot. Bonds7

About 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine

2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine (PubChem CID 81188663) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine
PubChem CID81188663
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine
SMILESCC(C)(N)CS(=O)CCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-8(2,13)7-16(14)5-3-4-15-6-9(10,11)12/h3-7,13H2,1-2H3
InChIKeyZNECLZIMBUIHTO-UHFFFAOYSA-N
XLogP1.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.44
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-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine (CID 81188663) is 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine is CC(C)(N)CS(=O)CCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine?
The InChIKey is ZNECLZIMBUIHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-8(2,13)7-16(14)5-3-4-15-6-9(10,11)12/h3-7,13H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine?
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine has a molecular weight of 261.31 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propan-2-amine is sourced from PubChem (CID 81188663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).