N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid

C19H20F3NO5 — CID 2935348

IUPACN-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
SMILESCN(CCOc1cccc(C(F)(F)F)c1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H18F3NO.C2H2O4/c1-21(13-14-6-3-2-4-7-14)10-11-22-16-9-5-8-15(12-16)17(18,19)20;3-1(4)2(5)6/h2-9,12H,10-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUDVCKVQXVQAENP-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.37
Rot. Bonds6

About N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid

N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid (PubChem CID 2935348) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
PubChem CID2935348
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC NameN-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
SMILESCN(CCOc1cccc(C(F)(F)F)c1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H18F3NO.C2H2O4/c1-21(13-14-6-3-2-4-7-14)10-11-22-16-9-5-8-15(12-16)17(18,19)20;3-1(4)2(5)6/h2-9,12H,10-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUDVCKVQXVQAENP-UHFFFAOYSA-N
XLogP3.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine oxalate
CID 2934712
1-(3-Fluoro-benzyl)-4-(3-methoxy-benzyl)-piperazine
CID 17367009
Oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine
CID 23724294
(3-Methoxy-benzyl)-(2-methoxy-benzyl)-amine
CID 23724326
oxalic acid;N-[2-[2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
CID 18986909
N-[2-[3-fluoro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986916
2-[2-[[Benzyl(2-methoxyethyl)amino]-hydroxyphosphoryl]phenoxy]acetic acid
CID 659647
Piperazine, 1-(diphenylmethyl)-4-(2-phenoxyethyl)-, ethanedioate
CID 2922351
1-{2-[2-(3-Ethylphenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2922678
N-benzyl-N-methyl-2-(1-naphthyloxy)ethanamine oxalate
CID 2922977
1-{2-[4-(Benzyloxy)phenoxy]ethyl}-4-methylpiperidine oxalate
CID 2923664

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid (CID 2935348) is N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid is CN(CCOc1cccc(C(F)(F)F)c1)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
The InChIKey is UDVCKVQXVQAENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO.C2H2O4/c1-21(13-14-6-3-2-4-7-14)10-11-22-16-9-5-8-15(12-16)17(18,19)20;3-1(4)2(5)6/h2-9,12H,10-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid?
N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid has a molecular weight of 399.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid is sourced from PubChem (CID 2935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).