2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid

C15H13BrFNO2 — CID 114887893

IUPAC2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCCc1cccc(F)c1
InChIInChI=1S/C15H13BrFNO2/c16-12-5-2-6-13(14(12)15(19)20)18-8-7-10-3-1-4-11(17)9-10/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyOJOLEYYQVNNVML-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.94
Rot. Bonds5

About 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid

2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid (PubChem CID 114887893) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
PubChem CID114887893
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
SMILESO=C(O)c1c(Br)cccc1NCCc1cccc(F)c1
InChIInChI=1S/C15H13BrFNO2/c16-12-5-2-6-13(14(12)15(19)20)18-8-7-10-3-1-4-11(17)9-10/h1-6,9,18H,7-8H2,(H,19,20)
InChIKeyOJOLEYYQVNNVML-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114907242
2-fluoro-6-[2-(4-fluorophenyl)ethylamino]benzoic acid
CID 79521946
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
4-amino-3-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 82785461
2-bromo-6-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 114887963
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid (CID 114887893) is 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid is O=C(O)c1c(Br)cccc1NCCc1cccc(F)c1.
What is the InChIKey of 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is OJOLEYYQVNNVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-12-5-2-6-13(14(12)15(19)20)18-8-7-10-3-1-4-11(17)9-10/h1-6,9,18H,7-8H2,(H,19,20).
What are the key properties of 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid?
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 114887893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).