methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate

C15H14BrFN2O2 — CID 107593607

IUPACmethyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C15H14BrFN2O2/c1-8-6-11(17)10(16)7-13(8)19-14-9(15(20)21-2)4-3-5-12(14)18/h3-7,19H,18H2,1-2H3
InChIKeyRKNAZWBJKHFZED-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.01
Rot. Bonds3

About methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate

methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate (PubChem CID 107593607) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
PubChem CID107593607
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Namemethyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C15H14BrFN2O2/c1-8-6-11(17)10(16)7-13(8)19-14-9(15(20)21-2)4-3-5-12(14)18/h3-7,19H,18H2,1-2H3
InChIKeyRKNAZWBJKHFZED-UHFFFAOYSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
methyl 5-amino-6-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carboxylate
CID 107593608
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
CID 115935390
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)-3-fluorobenzamide
CID 107592257
2-N-(4-bromo-2,5-difluorophenyl)-3-methylbenzene-1,2-diamine
CID 107609012
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
3-amino-2-(2-fluoro-5-methoxyanilino)benzoic acid
CID 115935321

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate?
The IUPAC name of methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate (CID 107593607) is methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate?
The canonical SMILES for methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate is COC(=O)c1cccc(N)c1Nc1cc(Br)c(F)cc1C.
What is the InChIKey of methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate?
The InChIKey is RKNAZWBJKHFZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-8-6-11(17)10(16)7-13(8)19-14-9(15(20)21-2)4-3-5-12(14)18/h3-7,19H,18H2,1-2H3.
What are the key properties of methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate?
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate has a molecular weight of 353.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate is sourced from PubChem (CID 107593607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).