2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid

C17H17FN2O6 — CID 17367548

IUPAC2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(CNCCc2cccc(F)c2)cc1
InChIInChI=1S/C15H15FN2O2.C2H2O4/c16-14-3-1-2-12(10-14)8-9-17-11-13-4-6-15(7-5-13)18(19)20;3-1(4)2(5)6/h1-7,10,17H,8-9,11H2;(H,3,4)(H,5,6)
InChIKeyFACHPPYWBATLPW-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.22
Rot. Bonds6

About 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid

2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367548) has the molecular formula C17H17FN2O6 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
PubChem CID17367548
Molecular FormulaC17H17FN2O6
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(CNCCc2cccc(F)c2)cc1
InChIInChI=1S/C15H15FN2O2.C2H2O4/c16-14-3-1-2-12(10-14)8-9-17-11-13-4-6-15(7-5-13)18(19)20;3-1(4)2(5)6/h1-7,10,17H,8-9,11H2;(H,3,4)(H,5,6)
InChIKeyFACHPPYWBATLPW-UHFFFAOYSA-N
XLogP2.22
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 79699229
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
2-[[2-(3-fluorophenyl)ethylamino]methyl]phenol
CID 43565959

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid (CID 17367548) is 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CNCCc2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid?
The InChIKey is FACHPPYWBATLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2.C2H2O4/c16-14-3-1-2-12(10-14)8-9-17-11-13-4-6-15(7-5-13)18(19)20;3-1(4)2(5)6/h1-7,10,17H,8-9,11H2;(H,3,4)(H,5,6).
What are the key properties of 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid?
2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid has a molecular weight of 364.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).