methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate

C15H12Br2FNO2 — CID 102766844

IUPACmethyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C15H12Br2FNO2/c1-21-15(20)9-2-3-10(12(16)6-9)8-19-11-4-5-14(18)13(17)7-11/h2-7,19H,8H2,1H3
InChIKeyYLTMJOHZJVLLCK-UHFFFAOYSA-N
MW417.07 g/mol
LogP4.75
Rot. Bonds4

About methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate

methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate (PubChem CID 102766844) has the molecular formula C15H12Br2FNO2 and a molecular weight of 417.07 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
PubChem CID102766844
Molecular FormulaC15H12Br2FNO2
Molecular Weight417.07 g/mol
Exact Mass414.92
IUPAC Namemethyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C15H12Br2FNO2/c1-21-15(20)9-2-3-10(12(16)6-9)8-19-11-4-5-14(18)13(17)7-11/h2-7,19H,8H2,1H3
InChIKeyYLTMJOHZJVLLCK-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)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 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
CID 102766466
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]benzoate
CID 103706368
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate (CID 102766844) is methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccc(F)c(Br)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate?
The InChIKey is YLTMJOHZJVLLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2FNO2/c1-21-15(20)9-2-3-10(12(16)6-9)8-19-11-4-5-14(18)13(17)7-11/h2-7,19H,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate?
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate has a molecular weight of 417.07 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate is sourced from PubChem (CID 102766844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).