ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate

C21H27F3NO4- — CID 160966232

IUPACethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate
SMILESCC.CCNc1ccccc1OCCOc1ccc(C)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H21NO2.C2HF3O2.C2H6/c1-3-18-16-6-4-5-7-17(16)20-13-12-19-15-10-8-14(2)9-11-15;3-2(4,5)1(6)7;1-2/h4-11,18H,3,12-13H2,1-2H3;(H,6,7);1-2H3/p-1
InChIKeyFOOWDYADKSWFBK-UHFFFAOYSA-M
MW414.44 g/mol
LogP4.21
Rot. Bonds7

About ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate

ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate (PubChem CID 160966232) has the molecular formula C21H27F3NO4- and a molecular weight of 414.44 g/mol. Its IUPAC name is ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate
PubChem CID160966232
Molecular FormulaC21H27F3NO4-
Molecular Weight414.44 g/mol
Exact Mass414.19
IUPAC Nameethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate
SMILESCC.CCNc1ccccc1OCCOc1ccc(C)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H21NO2.C2HF3O2.C2H6/c1-3-18-16-6-4-5-7-17(16)20-13-12-19-15-10-8-14(2)9-11-15;3-2(4,5)1(6)7;1-2/h4-11,18H,3,12-13H2,1-2H3;(H,6,7);1-2H3/p-1
InChIKeyFOOWDYADKSWFBK-UHFFFAOYSA-M
XLogP4.21
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate 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

N-ethyl-2-(2-phenoxyethoxy)aniline
CID 54801094
1-(2-ethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970105
N-[(4-methylphenyl)methyl]-2-(2-phenoxyethoxy)aniline
CID 54801070
N-[2-[2-(4-fluorophenoxy)ethoxy]phenyl]acetamide
CID 7506171
2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54801700
N'-(2-butoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806850
2-(2-ethoxyanilino)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 54817274
N-(2-ethoxyphenyl)-2-[2-(2-phenoxyethoxy)anilino]acetamide
CID 54827090
N-[2-(2-phenoxyethoxy)phenyl]-2-(4-propoxyanilino)acetamide
CID 54820282
2-(4-methylphenoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 35202525
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
2,2,2-trifluoro-N-[2-[[2-(4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 108933509

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate?
The IUPAC name of ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate (CID 160966232) is ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate.
What is the SMILES notation for ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate?
The canonical SMILES for ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate is CC.CCNc1ccccc1OCCOc1ccc(C)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate?
The InChIKey is FOOWDYADKSWFBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21NO2.C2HF3O2.C2H6/c1-3-18-16-6-4-5-7-17(16)20-13-12-19-15-10-8-14(2)9-11-15;3-2(4,5)1(6)7;1-2/h4-11,18H,3,12-13H2,1-2H3;(H,6,7);1-2H3/p-1.
What are the key properties of ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate?
ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate has a molecular weight of 414.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-2-[2-(4-methylphenoxy)ethoxy]aniline;2,2,2-trifluoroacetate is sourced from PubChem (CID 160966232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).