3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid

C24H30F3NO7 — CID 67928371

IUPAC3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid
SMILESCCOCCOc1ccc(CCNCC(CO)c2cccc(C(F)(F)F)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H28F3NO3.C2H2O4/c1-2-28-12-13-29-21-8-6-17(7-9-21)10-11-26-15-19(16-27)18-4-3-5-20(14-18)22(23,24)25;3-1(4)2(5)6/h3-9,14,19,26-27H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIGFSHRUTWLPAAP-UHFFFAOYSA-N
MW501.50 g/mol
LogP3.18
Rot. Bonds12

About 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid

3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid (PubChem CID 67928371) has the molecular formula C24H30F3NO7 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid.

Molecular Properties

Compound Name3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid
PubChem CID67928371
Molecular FormulaC24H30F3NO7
Molecular Weight501.50 g/mol
Exact Mass501.20
IUPAC Name3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid
SMILESCCOCCOc1ccc(CCNCC(CO)c2cccc(C(F)(F)F)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H28F3NO3.C2H2O4/c1-2-28-12-13-29-21-8-6-17(7-9-21)10-11-26-15-19(16-27)18-4-3-5-20(14-18)22(23,24)25;3-1(4)2(5)6/h3-9,14,19,26-27H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIGFSHRUTWLPAAP-UHFFFAOYSA-N
XLogP3.18
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid
CID 67928398
4-[2-[(3-hydroxy-2-phenylpropyl)amino]ethyl]phenol;oxalic acid
CID 67928393
2-(3-ethoxypropylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60901091
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
CID 67790270
2-(4-ethoxyphenyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010093
2-(4-ethoxyphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010094
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
4-(2-ethoxyethoxy)-N-(2-phenylethyl)benzamide
CID 17112545
2-(2-butoxyethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 61171276
ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
CID 57201477
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid?
The IUPAC name of 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid (CID 67928371) is 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid.
What is the SMILES notation for 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid?
The canonical SMILES for 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid is CCOCCOc1ccc(CCNCC(CO)c2cccc(C(F)(F)F)c2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid?
The InChIKey is IGFSHRUTWLPAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3.C2H2O4/c1-2-28-12-13-29-21-8-6-17(7-9-21)10-11-26-15-19(16-27)18-4-3-5-20(14-18)22(23,24)25;3-1(4)2(5)6/h3-9,14,19,26-27H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid?
3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid has a molecular weight of 501.50 g/mol, XLogP of 3.18, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid is sourced from PubChem (CID 67928371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).