methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate

C15H13BrFNO2 — CID 107632975

IUPACmethyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)12-5-3-2-4-10(12)9-18-14-8-11(17)6-7-13(14)16/h2-8,18H,9H2,1H3
InChIKeyHUORVOJAWPEHQM-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.99
Rot. Bonds4

About methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate

methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate (PubChem CID 107632975) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
PubChem CID107632975
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Namemethyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)12-5-3-2-4-10(12)9-18-14-8-11(17)6-7-13(14)16/h2-8,18H,9H2,1H3
InChIKeyHUORVOJAWPEHQM-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884
2-bromo-N-[(2-chlorophenyl)methyl]-5-fluoroaniline
CID 107633361
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
CID 83074169
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate?
The IUPAC name of methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate (CID 107632975) is methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate is COC(=O)c1ccccc1CNc1cc(F)ccc1Br.
What is the InChIKey of methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate?
The InChIKey is HUORVOJAWPEHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-20-15(19)12-5-3-2-4-10(12)9-18-14-8-11(17)6-7-13(14)16/h2-8,18H,9H2,1H3.
What are the key properties of methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate?
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate has a molecular weight of 338.18 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate is sourced from PubChem (CID 107632975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).