5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate

C18H19FN2O3 — CID 44664453

IUPAC5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
SMILESO=C([O-])c1cc(NCc2ccccc2F)ccc1[NH+]1CCOCC1
InChIInChI=1S/C18H19FN2O3/c19-16-4-2-1-3-13(16)12-20-14-5-6-17(15(11-14)18(22)23)21-7-9-24-10-8-21/h1-6,11,20H,7-10,12H2,(H,22,23)
InChIKeyLQULHDZWJGXHMY-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.35
Rot. Bonds5

About 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate

5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate (PubChem CID 44664453) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
PubChem CID44664453
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
SMILESO=C([O-])c1cc(NCc2ccccc2F)ccc1[NH+]1CCOCC1
InChIInChI=1S/C18H19FN2O3/c19-16-4-2-1-3-13(16)12-20-14-5-6-17(15(11-14)18(22)23)21-7-9-24-10-8-21/h1-6,11,20H,7-10,12H2,(H,22,23)
InChIKeyLQULHDZWJGXHMY-UHFFFAOYSA-N
XLogP0.35
TPSA65.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(2-fluorophenyl)methylamino]benzamide
CID 43705456
4-N-[(2-fluorophenyl)methyl]benzene-1,2,4-triamine
CID 106750257
2-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methylamino]benzoate
CID 26667820
5-[(2-ethoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7011815
[3-[(2-fluorophenyl)methylamino]phenyl]-phenylmethanone
CID 110823801
2-chloro-5-[(3-fluoro-2-hydroxyphenyl)methylamino]-N-methylbenzamide
CID 115951601
ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
methyl N-[4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 43730341
2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoate
CID 7407568
1-[4-[(2-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744437
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
2-fluoro-5-[(2-nitrophenyl)methylamino]benzoic acid
CID 43727807

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate?
The IUPAC name of 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate (CID 44664453) is 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate.
What is the SMILES notation for 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate?
The canonical SMILES for 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate is O=C([O-])c1cc(NCc2ccccc2F)ccc1[NH+]1CCOCC1.
What is the InChIKey of 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate?
The InChIKey is LQULHDZWJGXHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c19-16-4-2-1-3-13(16)12-20-14-5-6-17(15(11-14)18(22)23)21-7-9-24-10-8-21/h1-6,11,20H,7-10,12H2,(H,22,23).
What are the key properties of 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate?
5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate has a molecular weight of 330.36 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate is sourced from PubChem (CID 44664453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).