2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid

C16H16FNO2 — CID 104546813

IUPAC2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCc1ccccc1F
InChIInChI=1S/C16H16FNO2/c17-15-8-4-2-6-13(15)11-18-10-9-12-5-1-3-7-14(12)16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyMYLGGLMTFKKOEN-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.86
Rot. Bonds6

About 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid

2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid (PubChem CID 104546813) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
PubChem CID104546813
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCc1ccccc1F
InChIInChI=1S/C16H16FNO2/c17-15-8-4-2-6-13(15)11-18-10-9-12-5-1-3-7-14(12)16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyMYLGGLMTFKKOEN-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[(2-fluorophenyl)methylcarbamoyl]benzoic acid
CID 43397101
2-[[(2,4-difluorophenyl)methylamino]methyl]benzoic acid
CID 103248413
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
3-[(2-fluorophenyl)methylamino]propanamide
CID 43090001
2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
CID 113425620
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
3-[(2-fluorophenyl)methylamino]-N-phenylpropanamide
CID 109020896

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid (CID 104546813) is 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid is O=C(O)c1ccccc1CCNCc1ccccc1F.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid?
The InChIKey is MYLGGLMTFKKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-15-8-4-2-6-13(15)11-18-10-9-12-5-1-3-7-14(12)16(19)20/h1-8,18H,9-11H2,(H,19,20).
What are the key properties of 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid?
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104546813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).