methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate

C15H12BrClFNO2 — CID 43714769

IUPACmethyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)10-3-4-12(17)14(7-10)19-8-9-2-5-13(18)11(16)6-9/h2-7,19H,8H2,1H3
InChIKeyBGVGNSHRPIDXLW-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.64
Rot. Bonds4

About methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate

methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate (PubChem CID 43714769) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
PubChem CID43714769
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Namemethyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)10-3-4-12(17)14(7-10)19-8-9-2-5-13(18)11(16)6-9/h2-7,19H,8H2,1H3
InChIKeyBGVGNSHRPIDXLW-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-chloro-3-[(3-chloro-5-fluorophenyl)methylamino]benzoate
CID 114452449
methyl 4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzoate
CID 43784636
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
methyl 4-chloro-3-[(2-chloropyrimidin-5-yl)methylamino]benzoate
CID 156753170
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
4-chloro-3-[(3-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 81147765
methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
CID 83232628

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate (CID 43714769) is methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate?
The InChIKey is BGVGNSHRPIDXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c1-21-15(20)10-3-4-12(17)14(7-10)19-8-9-2-5-13(18)11(16)6-9/h2-7,19H,8H2,1H3.
What are the key properties of methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate?
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate has a molecular weight of 372.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate is sourced from PubChem (CID 43714769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).