2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid

C19H18F4N2O5 — CID 163327851

IUPAC2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid
SMILESO=C(NCCNCc1ccccc1C(F)(F)F)c1ccccc1F.O=C(O)C(=O)O
InChIInChI=1S/C17H16F4N2O.C2H2O4/c18-15-8-4-2-6-13(15)16(24)23-10-9-22-11-12-5-1-3-7-14(12)17(19,20)21;3-1(4)2(5)6/h1-8,22H,9-11H2,(H,23,24);(H,3,4)(H,5,6)
InChIKeyUSMRYJKKGXVZON-UHFFFAOYSA-N
MW430.35 g/mol
LogP2.52
Rot. Bonds6

About 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid

2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid (PubChem CID 163327851) has the molecular formula C19H18F4N2O5 and a molecular weight of 430.35 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid.

Molecular Properties

Compound Name2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid
PubChem CID163327851
Molecular FormulaC19H18F4N2O5
Molecular Weight430.35 g/mol
Exact Mass430.12
IUPAC Name2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid
SMILESO=C(NCCNCc1ccccc1C(F)(F)F)c1ccccc1F.O=C(O)C(=O)O
InChIInChI=1S/C17H16F4N2O.C2H2O4/c18-15-8-4-2-6-13(15)16(24)23-10-9-22-11-12-5-1-3-7-14(12)17(19,20)21;3-1(4)2(5)6/h1-8,22H,9-11H2,(H,23,24);(H,3,4)(H,5,6)
InChIKeyUSMRYJKKGXVZON-UHFFFAOYSA-N
XLogP2.52
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 60738967
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;oxalic acid
CID 17367557
2,3,4-trifluoro-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108542423
2-fluoro-N-[2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 3156882
N-[2-(2-ethylbutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 108542412
N-[(2,6-difluorophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62049514
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-fluorobenzamide
CID 108538189
2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 51072699
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
2-[(2-fluorophenyl)methylcarbamoyl]benzoic acid
CID 43397101
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid?
The IUPAC name of 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid (CID 163327851) is 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid.
What is the SMILES notation for 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid?
The canonical SMILES for 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid is O=C(NCCNCc1ccccc1C(F)(F)F)c1ccccc1F.O=C(O)C(=O)O.
What is the InChIKey of 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid?
The InChIKey is USMRYJKKGXVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O.C2H2O4/c18-15-8-4-2-6-13(15)16(24)23-10-9-22-11-12-5-1-3-7-14(12)17(19,20)21;3-1(4)2(5)6/h1-8,22H,9-11H2,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid?
2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid has a molecular weight of 430.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide;oxalic acid is sourced from PubChem (CID 163327851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).