2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride

C19H20ClF6NO2 — CID 164612913

IUPAC2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride
SMILESCOCCNC(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.Cl
InChIInChI=1S/C19H19F6NO2.ClH/c1-27-8-7-26-17(13-5-3-2-4-6-13)12-28-16-10-14(18(20,21)22)9-15(11-16)19(23,24)25;/h2-6,9-11,17,26H,7-8,12H2,1H3;1H
InChIKeyZAWPXHCLLAJMSV-UHFFFAOYSA-N
MW443.82 g/mol
LogP5.50
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride

2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride (PubChem CID 164612913) has the molecular formula C19H20ClF6NO2 and a molecular weight of 443.82 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride
PubChem CID164612913
Molecular FormulaC19H20ClF6NO2
Molecular Weight443.82 g/mol
Exact Mass443.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride
SMILESCOCCNC(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.Cl
InChIInChI=1S/C19H19F6NO2.ClH/c1-27-8-7-26-17(13-5-3-2-4-6-13)12-28-16-10-14(18(20,21)22)9-15(11-16)19(23,24)25;/h2-6,9-11,17,26H,7-8,12H2,1H3;1H
InChIKeyZAWPXHCLLAJMSV-UHFFFAOYSA-N
XLogP5.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.82
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride 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-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride (CID 164612913) is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride is COCCNC(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride?
The InChIKey is ZAWPXHCLLAJMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NO2.ClH/c1-27-8-7-26-17(13-5-3-2-4-6-13)12-28-16-10-14(18(20,21)22)9-15(11-16)19(23,24)25;/h2-6,9-11,17,26H,7-8,12H2,1H3;1H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride?
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride has a molecular weight of 443.82 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(2-methoxyethyl)-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 164612913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).