methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate

C15H13BrFNO3 — CID 107737733

IUPACmethyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cc(Br)ccc2O)ccc1F
InChIInChI=1S/C15H13BrFNO3/c1-21-15(20)12-7-11(3-4-13(12)17)18-8-9-6-10(16)2-5-14(9)19/h2-7,18-19H,8H2,1H3
InChIKeyUCSHAKHJXMHRSY-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.69
Rot. Bonds4

About methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate

methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate (PubChem CID 107737733) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
PubChem CID107737733
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cc(Br)ccc2O)ccc1F
InChIInChI=1S/C15H13BrFNO3/c1-21-15(20)12-7-11(3-4-13(12)17)18-8-9-6-10(16)2-5-14(9)19/h2-7,18-19H,8H2,1H3
InChIKeyUCSHAKHJXMHRSY-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
5-[(5-bromo-2-methoxyphenyl)methylamino]-2-fluorobenzamide
CID 43705314
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
2-fluoro-5-[(2-hydroxy-5-methylphenyl)methylamino]benzoic acid
CID 63324809
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
CID 115937972
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate (CID 107737733) is methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2cc(Br)ccc2O)ccc1F.
What is the InChIKey of methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate?
The InChIKey is UCSHAKHJXMHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-21-15(20)12-7-11(3-4-13(12)17)18-8-9-6-10(16)2-5-14(9)19/h2-7,18-19H,8H2,1H3.
What are the key properties of methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate?
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate has a molecular weight of 354.18 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 107737733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).