methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate

C15H13BrFNO3 — CID 104825528

IUPACmethyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C15H13BrFNO3/c1-20-15(19)14-9(3-2-4-13(14)18)8-21-10-5-6-11(16)12(17)7-10/h2-7H,8,18H2,1H3
InChIKeyFKRJZBAIKQSMLP-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.54
Rot. Bonds4

About methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate

methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate (PubChem CID 104825528) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
PubChem CID104825528
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccc(Br)c(F)c1
InChIInChI=1S/C15H13BrFNO3/c1-20-15(19)14-9(3-2-4-13(14)18)8-21-10-5-6-11(16)12(17)7-10/h2-7H,8,18H2,1H3
InChIKeyFKRJZBAIKQSMLP-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'}

Analyze methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-6-[(3,5-difluorophenoxy)methyl]benzoate
CID 104825483
methyl 2-amino-6-[(3-chlorophenoxy)methyl]benzoate
CID 104825327
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
methyl 2-amino-6-[(2-chloro-6-fluorophenoxy)methyl]benzoate
CID 104825565
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
1-bromo-2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102876842
3-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
CID 104825290
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate (CID 104825528) is methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate is COC(=O)c1c(N)cccc1COc1ccc(Br)c(F)c1.
What is the InChIKey of methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate?
The InChIKey is FKRJZBAIKQSMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-20-15(19)14-9(3-2-4-13(14)18)8-21-10-5-6-11(16)12(17)7-10/h2-7H,8,18H2,1H3.
What are the key properties of methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate?
methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]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-[(4-bromo-3-fluorophenoxy)methyl]benzoate is sourced from PubChem (CID 104825528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).