methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate

C16H15BrFNO2 — CID 61299463

IUPACmethyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCc1cc(Br)ccc1F
InChIInChI=1S/C16H15BrFNO2/c1-21-16(20)14-5-3-2-4-11(14)9-19-10-12-8-13(17)6-7-15(12)18/h2-8,19H,9-10H2,1H3
InChIKeyZBKHHHOFUJCZLF-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.66
Rot. Bonds5

About methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate

methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate (PubChem CID 61299463) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
PubChem CID61299463
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Namemethyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCc1cc(Br)ccc1F
InChIInChI=1S/C16H15BrFNO2/c1-21-16(20)14-5-3-2-4-11(14)9-19-10-12-8-13(17)6-7-15(12)18/h2-8,19H,9-10H2,1H3
InChIKeyZBKHHHOFUJCZLF-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]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-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline
CID 66418834
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
2-[(5-bromo-2-fluorophenyl)methylamino]-N-methylacetamide
CID 43214414
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate (CID 61299463) is methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate is COC(=O)c1ccccc1CNCc1cc(Br)ccc1F.
What is the InChIKey of methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate?
The InChIKey is ZBKHHHOFUJCZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-21-16(20)14-5-3-2-4-11(14)9-19-10-12-8-13(17)6-7-15(12)18/h2-8,19H,9-10H2,1H3.
What are the key properties of methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate?
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate has a molecular weight of 352.20 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 61299463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).