3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine

C9H17F3N2O — CID 102656923

IUPAC3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine
SMILESCC1(OCCNCCC(F)(F)F)CNC1
InChIInChI=1S/C9H17F3N2O/c1-8(6-14-7-8)15-5-4-13-3-2-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyCQLXFIBMAPTKPO-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.91
Rot. Bonds6

About 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine

3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine (PubChem CID 102656923) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine
PubChem CID102656923
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine
SMILESCC1(OCCNCCC(F)(F)F)CNC1
InChIInChI=1S/C9H17F3N2O/c1-8(6-14-7-8)15-5-4-13-3-2-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyCQLXFIBMAPTKPO-UHFFFAOYSA-N
XLogP0.91
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
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 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine (CID 102656923) is 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine is CC1(OCCNCCC(F)(F)F)CNC1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine?
The InChIKey is CQLXFIBMAPTKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-8(6-14-7-8)15-5-4-13-3-2-9(10,11)12/h13-14H,2-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine?
3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine has a molecular weight of 226.24 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-(3-methylazetidin-3-yl)oxyethyl]propan-1-amine is sourced from PubChem (CID 102656923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).