2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine

C11H14F3NO2 — CID 59268545

IUPAC2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCOC(CNCc1cc(F)c(F)c(F)c1)OC
InChIInChI=1S/C11H14F3NO2/c1-16-10(17-2)6-15-5-7-3-8(12)11(14)9(13)4-7/h3-4,10,15H,5-6H2,1-2H3
InChIKeyYQTCFAUDPPPIRK-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.81
Rot. Bonds6

About 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine

2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 59268545) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID59268545
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCOC(CNCc1cc(F)c(F)c(F)c1)OC
InChIInChI=1S/C11H14F3NO2/c1-16-10(17-2)6-15-5-7-3-8(12)11(14)9(13)4-7/h3-4,10,15H,5-6H2,1-2H3
InChIKeyYQTCFAUDPPPIRK-UHFFFAOYSA-N
XLogP1.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (CID 59268545) is 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is COC(CNCc1cc(F)c(F)c(F)c1)OC.
What is the InChIKey of 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is YQTCFAUDPPPIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-16-10(17-2)6-15-5-7-3-8(12)11(14)9(13)4-7/h3-4,10,15H,5-6H2,1-2H3.
What are the key properties of 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 249.23 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 59268545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).