3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H18F3NO2 — CID 81095212

IUPAC3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCOC(CCNCC(F)(F)F)OCC
InChIInChI=1S/C9H18F3NO2/c1-3-14-8(15-4-2)5-6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyXPXYQXQPNQWCHE-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.93
Rot. Bonds8

About 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine

3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 81095212) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID81095212
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Name3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCCOC(CCNCC(F)(F)F)OCC
InChIInChI=1S/C9H18F3NO2/c1-3-14-8(15-4-2)5-6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyXPXYQXQPNQWCHE-UHFFFAOYSA-N
XLogP1.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 81095212) is 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is CCOC(CCNCC(F)(F)F)OCC.
What is the InChIKey of 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is XPXYQXQPNQWCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2/c1-3-14-8(15-4-2)5-6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine?
3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 229.24 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 81095212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).