methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate

C15H13BrFNO3 — CID 107341847

IUPACmethyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1c(N)cccc1OCc1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO3/c1-20-15(19)14-12(18)3-2-4-13(14)21-8-9-7-10(17)5-6-11(9)16/h2-7H,8,18H2,1H3
InChIKeyABIXYCJSVPZSLQ-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate

methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate (PubChem CID 107341847) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
PubChem CID107341847
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
SMILESCOC(=O)c1c(N)cccc1OCc1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO3/c1-20-15(19)14-12(18)3-2-4-13(14)21-8-9-7-10(17)5-6-11(9)16/h2-7H,8,18H2,1H3
InChIKeyABIXYCJSVPZSLQ-UHFFFAOYSA-N
XLogP3.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 43380143
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
CID 104825528
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
methyl 2-amino-6-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107341836
methyl 2-amino-6-[(3,5-difluorophenoxy)methyl]benzoate
CID 104825483
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
2-amino-6-[(4-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107341632
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
The IUPAC name of methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate (CID 107341847) is methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate is COC(=O)c1c(N)cccc1OCc1cc(F)ccc1Br.
What is the InChIKey of methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
The InChIKey is ABIXYCJSVPZSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-20-15(19)14-12(18)3-2-4-13(14)21-8-9-7-10(17)5-6-11(9)16/h2-7H,8,18H2,1H3.
What are the key properties of methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate?
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate has a molecular weight of 354.18 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 107341847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).