methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate

C16H13BrFNO4 — CID 112813617

IUPACmethyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H13BrFNO4/c1-21-16(20)9-2-3-12(18)13(4-9)19-7-10-5-14-15(6-11(10)17)23-8-22-14/h2-6,19H,7-8H2,1H3
InChIKeyFYCLTYREMLVJRD-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.72
Rot. Bonds4

About methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate

methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate (PubChem CID 112813617) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate
PubChem CID112813617
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Namemethyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H13BrFNO4/c1-21-16(20)9-2-3-12(18)13(4-9)19-7-10-5-14-15(6-11(10)17)23-8-22-14/h2-6,19H,7-8H2,1H3
InChIKeyFYCLTYREMLVJRD-UHFFFAOYSA-N
XLogP3.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate with MolForge

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 4-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3-methoxybenzoate
CID 8534250
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452
methyl 3-[(5-carbamoyl-2-fluoroanilino)methyl]furan-2-carboxylate
CID 43783764
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate (CID 112813617) is methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate?
The InChIKey is FYCLTYREMLVJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-21-16(20)9-2-3-12(18)13(4-9)19-7-10-5-14-15(6-11(10)17)23-8-22-14/h2-6,19H,7-8H2,1H3.
What are the key properties of methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate?
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate has a molecular weight of 382.19 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate is sourced from PubChem (CID 112813617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).