N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid

C19H20F3NO6 — CID 17367770

IUPACN-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
SMILESCOc1cc(CNCc2cccc(C(F)(F)F)c2)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H18F3NO2.C2H2O4/c1-22-15-7-13(8-16(9-15)23-2)11-21-10-12-4-3-5-14(6-12)17(18,19)20;3-1(4)2(5)6/h3-9,21H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWEOMOSSFQPIWPS-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.17
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid

N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid (PubChem CID 17367770) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
PubChem CID17367770
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
SMILESCOc1cc(CNCc2cccc(C(F)(F)F)c2)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H18F3NO2.C2H2O4/c1-22-15-7-13(8-16(9-15)23-2)11-21-10-12-4-3-5-14(6-12)17(18,19)20;3-1(4)2(5)6/h3-9,21H,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWEOMOSSFQPIWPS-UHFFFAOYSA-N
XLogP3.17
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methoxyphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100704874
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
1-[3-(trifluoromethyl)phenyl]-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 134015070
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
N-[(5-fluoro-2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 119160611
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid (CID 17367770) is N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid is COc1cc(CNCc2cccc(C(F)(F)F)c2)cc(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid?
The InChIKey is WEOMOSSFQPIWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2.C2H2O4/c1-22-15-7-13(8-16(9-15)23-2)11-21-10-12-4-3-5-14(6-12)17(18,19)20;3-1(4)2(5)6/h3-9,21H,10-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid?
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid has a molecular weight of 415.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid is sourced from PubChem (CID 17367770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).