methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate

C15H13BrFNO2 — CID 71747092

IUPACmethyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)12-4-2-3-5-14(12)18-9-10-8-11(17)6-7-13(10)16/h2-8,18H,9H2,1H3
InChIKeyULFKRWXPRANBGZ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.99
Rot. Bonds4

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

methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate (PubChem CID 71747092) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
PubChem CID71747092
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Namemethyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO2/c1-20-15(19)12-4-2-3-5-14(12)18-9-10-8-11(17)6-7-13(10)16/h2-8,18H,9H2,1H3
InChIKeyULFKRWXPRANBGZ-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-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
ethyl 2-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312815
methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate
CID 166066421
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylbenzoate
CID 62134920
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
3-[(2-bromo-5-fluorophenyl)methylamino]-4-methoxybenzamide
CID 103866343
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate (CID 71747092) is methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate is COC(=O)c1ccccc1NCc1cc(F)ccc1Br.
What is the InChIKey of methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate?
The InChIKey is ULFKRWXPRANBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-20-15(19)12-4-2-3-5-14(12)18-9-10-8-11(17)6-7-13(10)16/h2-8,18H,9H2,1H3.
What are the key properties of methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate?
methyl 2-[(2-bromo-5-fluorophenyl)methylamino]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-fluorophenyl)methylamino]benzoate is sourced from PubChem (CID 71747092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).