2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid

C15H13BrFNO2 — CID 114887985

IUPAC2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(Br)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9(10-4-2-5-11(17)8-10)18-13-7-3-6-12(16)14(13)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyJBPNBSJRVHFOSU-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.46
Rot. Bonds4

About 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid

2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid (PubChem CID 114887985) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
PubChem CID114887985
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(Br)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H13BrFNO2/c1-9(10-4-2-5-11(17)8-10)18-13-7-3-6-12(16)14(13)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyJBPNBSJRVHFOSU-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-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62711199
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
methyl 4-fluoro-2-[1-(3-fluorophenyl)ethylamino]benzoate
CID 43735257
3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
CID 80517463
2,6-dibromo-N-[1-(3-fluorophenyl)ethyl]-4-methylaniline
CID 43126159
2-tert-butyl-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43682980
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887893
2-bromo-6-(methylamino)benzoic acid
CID 114887837
N-[1-(3-fluorophenyl)ethyl]-3-iodo-2-methylaniline
CID 114256809
2-bromo-5-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 107633051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid (CID 114887985) is 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid is CC(Nc1cccc(Br)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid?
The InChIKey is JBPNBSJRVHFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9(10-4-2-5-11(17)8-10)18-13-7-3-6-12(16)14(13)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid?
2-bromo-6-[1-(3-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-(3-fluorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 114887985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).