2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid

C15H13BrFNO2 — CID 114888107

IUPAC2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
SMILESCCN(c1ccc(F)cc1)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H13BrFNO2/c1-2-18(11-8-6-10(17)7-9-11)13-5-3-4-12(16)14(13)15(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeyNQNVETAUMZAZPQ-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.44
Rot. Bonds4

About 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid

2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid (PubChem CID 114888107) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
PubChem CID114888107
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
SMILESCCN(c1ccc(F)cc1)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H13BrFNO2/c1-2-18(11-8-6-10(17)7-9-11)13-5-3-4-12(16)14(13)15(19)20/h3-9H,2H2,1H3,(H,19,20)
InChIKeyNQNVETAUMZAZPQ-UHFFFAOYSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid
CID 79523101
2-(aminomethyl)-N-ethyl-3-fluoro-N-(4-fluorophenyl)aniline
CID 79515822
2-(N-ethyl-4-fluoroanilino)-6-fluorobenzonitrile
CID 79513025
2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 114888085
2-amino-3-(N-ethyl-4-fluoroanilino)benzenesulfonamide
CID 115992626
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
CID 82798791
2-amino-6-(N-ethyl-4-methylanilino)-3-fluorobenzoic acid
CID 83207079
3-chloro-1-N-ethyl-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 104834417
(1S)-1-[2-(N-ethyl-4-fluoroanilino)phenyl]ethanol
CID 78940914
2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
CID 114888148

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid?
The IUPAC name of 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid (CID 114888107) is 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid?
The canonical SMILES for 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid is CCN(c1ccc(F)cc1)c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid?
The InChIKey is NQNVETAUMZAZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-2-18(11-8-6-10(17)7-9-11)13-5-3-4-12(16)14(13)15(19)20/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid?
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid is sourced from PubChem (CID 114888107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).