1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid

C18H18F3NO5 — CID 17367610

IUPAC1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccccc2C(F)(F)F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H16F3NO.C2H2O4/c1-21-14-8-6-12(7-9-14)10-20-11-13-4-2-3-5-15(13)16(17,18)19;3-1(4)2(5)6/h2-9,20H,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyJIYYNRAVCPWCGE-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.16
Rot. Bonds5

About 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid

1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid (PubChem CID 17367610) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid
PubChem CID17367610
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2ccccc2C(F)(F)F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H16F3NO.C2H2O4/c1-21-14-8-6-12(7-9-14)10-20-11-13-4-2-3-5-15(13)16(17,18)19;3-1(4)2(5)6/h2-9,20H,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyJIYYNRAVCPWCGE-UHFFFAOYSA-N
XLogP3.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid?
The IUPAC name of 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid (CID 17367610) is 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid is COc1ccc(CNCc2ccccc2C(F)(F)F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid?
The InChIKey is JIYYNRAVCPWCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO.C2H2O4/c1-21-14-8-6-12(7-9-14)10-20-11-13-4-2-3-5-15(13)16(17,18)19;3-1(4)2(5)6/h2-9,20H,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid?
1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid has a molecular weight of 385.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;oxalic acid is sourced from PubChem (CID 17367610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).