2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid

C15H13BrFNO2 — CID 114887955

IUPAC2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(Br)c1C(=O)O)c1ccccc1F
InChIInChI=1S/C15H13BrFNO2/c1-9(10-5-2-3-7-12(10)17)18-13-8-4-6-11(16)14(13)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyNJXGKUDKNRCNPM-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.46
Rot. Bonds4

About 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid

2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid (PubChem CID 114887955) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
PubChem CID114887955
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(Br)c1C(=O)O)c1ccccc1F
InChIInChI=1S/C15H13BrFNO2/c1-9(10-5-2-3-7-12(10)17)18-13-8-4-6-11(16)14(13)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyNJXGKUDKNRCNPM-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 115545326
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985
2-[1-(2-aminophenyl)ethylamino]-6-bromobenzamide
CID 114887503
2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893
2-bromo-6-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 107598513
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
CID 43322120
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid (CID 114887955) is 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid is CC(Nc1cccc(Br)c1C(=O)O)c1ccccc1F.
What is the InChIKey of 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is NJXGKUDKNRCNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9(10-5-2-3-7-12(10)17)18-13-8-4-6-11(16)14(13)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid?
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 114887955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).