methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate

C14H11BrF2N2O2 — CID 102854793

IUPACmethyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Br)c(F)cc2F)c1N
InChIInChI=1S/C14H11BrF2N2O2/c1-21-14(20)7-3-2-4-11(13(7)18)19-12-5-8(15)9(16)6-10(12)17/h2-6,19H,18H2,1H3
InChIKeyLZXRKIJRHGZSCG-UHFFFAOYSA-N
MW357.15 g/mol
LogP3.84
Rot. Bonds3

About methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate

methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate (PubChem CID 102854793) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
PubChem CID102854793
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Namemethyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Br)c(F)cc2F)c1N
InChIInChI=1S/C14H11BrF2N2O2/c1-21-14(20)7-3-2-4-11(13(7)18)19-12-5-8(15)9(16)6-10(12)17/h2-6,19H,18H2,1H3
InChIKeyLZXRKIJRHGZSCG-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-chloro-2-fluoroanilino)benzoate
CID 115545244
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 2-amino-3-(2,5-dibromoanilino)benzoate
CID 115545220
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
methyl 3-amino-2-(5-bromo-4-fluoro-2-methylanilino)benzoate
CID 107593607
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
2-amino-N-(5-bromo-2,4-difluorophenyl)-3-methoxybenzamide
CID 102852353
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate (CID 102854793) is methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate is COC(=O)c1cccc(Nc2cc(Br)c(F)cc2F)c1N.
What is the InChIKey of methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate?
The InChIKey is LZXRKIJRHGZSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-21-14(20)7-3-2-4-11(13(7)18)19-12-5-8(15)9(16)6-10(12)17/h2-6,19H,18H2,1H3.
What are the key properties of methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate?
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate has a molecular weight of 357.15 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate is sourced from PubChem (CID 102854793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).