methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate

C14H12BrFN2O2 — CID 115937972

IUPACmethyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cccc(Br)n2)ccc1F
InChIInChI=1S/C14H12BrFN2O2/c1-20-14(19)11-7-9(5-6-12(11)16)17-8-10-3-2-4-13(15)18-10/h2-7,17H,8H2,1H3
InChIKeyRYEYJFCJOILDFY-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.38
Rot. Bonds4

About methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate

methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate (PubChem CID 115937972) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
PubChem CID115937972
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Namemethyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2cccc(Br)n2)ccc1F
InChIInChI=1S/C14H12BrFN2O2/c1-20-14(19)11-7-9(5-6-12(11)16)17-8-10-3-2-4-13(15)18-10/h2-7,17H,8H2,1H3
InChIKeyRYEYJFCJOILDFY-UHFFFAOYSA-N
XLogP3.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzamide
CID 112582017
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 61170429
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]acetamide
CID 112581693
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
N-[4-[(6-bromo-2-pyridinyl)methylamino]phenyl]-2-methoxyacetamide
CID 115937980
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate (CID 115937972) is methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2cccc(Br)n2)ccc1F.
What is the InChIKey of methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate?
The InChIKey is RYEYJFCJOILDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-20-14(19)11-7-9(5-6-12(11)16)17-8-10-3-2-4-13(15)18-10/h2-7,17H,8H2,1H3.
What are the key properties of methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate?
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate has a molecular weight of 339.16 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 115937972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).