methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate

C17H15BrFNO3 — CID 37412583

IUPACmethyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H15BrFNO3/c1-20(16(21)14-9-13(18)7-8-15(14)19)10-11-3-5-12(6-4-11)17(22)23-2/h3-9H,10H2,1-2H3
InChIKeyKZVVSESWVDHDDO-UHFFFAOYSA-N
MW380.21 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate

methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate (PubChem CID 37412583) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
PubChem CID37412583
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Namemethyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H15BrFNO3/c1-20(16(21)14-9-13(18)7-8-15(14)19)10-11-3-5-12(6-4-11)17(22)23-2/h3-9H,10H2,1-2H3
InChIKeyKZVVSESWVDHDDO-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[(5-bromo-2-fluorobenzoyl)-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 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37415657
N-[(4-bromophenyl)methyl]-4-fluoro-3-methoxy-N-methylbenzamide
CID 80960501
methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate
CID 138737504
4-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-methylbenzamide
CID 60728865
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
5-bromo-N-[(4-fluorophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600097
5-bromo-2-fluoro-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47268472
2,5-difluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 86978699
5-bromo-2-chloro-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 60630930
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylbenzamide
CID 63391568
5-bromo-N-[(4-bromophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600040
5-amino-N-[(4-ethylphenyl)methyl]-2-fluoro-N-methylbenzamide
CID 43587026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate (CID 37412583) is methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)c2cc(Br)ccc2F)cc1.
What is the InChIKey of methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate?
The InChIKey is KZVVSESWVDHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-20(16(21)14-9-13(18)7-8-15(14)19)10-11-3-5-12(6-4-11)17(22)23-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate?
methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate has a molecular weight of 380.21 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 37412583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).