N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine

C15H22F3NO2 — CID 79538269

IUPACN-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine
SMILESCCOC(CNC(CC(F)(F)F)c1ccccc1)OCC
InChIInChI=1S/C15H22F3NO2/c1-3-20-14(21-4-2)11-19-13(10-15(16,17)18)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3
InChIKeySJFJSTFBHXLTKW-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.67
Rot. Bonds9

About N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine

N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine (PubChem CID 79538269) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine
PubChem CID79538269
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC NameN-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine
SMILESCCOC(CNC(CC(F)(F)F)c1ccccc1)OCC
InChIInChI=1S/C15H22F3NO2/c1-3-20-14(21-4-2)11-19-13(10-15(16,17)18)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3
InChIKeySJFJSTFBHXLTKW-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine?
The IUPAC name of N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine (CID 79538269) is N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine.
What is the SMILES notation for N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine?
The canonical SMILES for N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine is CCOC(CNC(CC(F)(F)F)c1ccccc1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine?
The InChIKey is SJFJSTFBHXLTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-3-20-14(21-4-2)11-19-13(10-15(16,17)18)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3.
What are the key properties of N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine?
N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-3,3,3-trifluoro-1-phenylpropan-1-amine is sourced from PubChem (CID 79538269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).