methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate

C14H12BrFN2O2 — CID 166066421

IUPACmethyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1ccnc(Br)c1F
InChIInChI=1S/C14H12BrFN2O2/c1-20-14(19)10-4-2-3-5-11(10)18-8-9-6-7-17-13(15)12(9)16/h2-7,18H,8H2,1H3
InChIKeyGJXHVSYWIJXBPG-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate

methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate (PubChem CID 166066421) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate
PubChem CID166066421
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Namemethyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1ccccc1NCc1ccnc(Br)c1F
InChIInChI=1S/C14H12BrFN2O2/c1-20-14(19)10-4-2-3-5-11(10)18-8-9-6-7-17-13(15)12(9)16/h2-7,18H,8H2,1H3
InChIKeyGJXHVSYWIJXBPG-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

methyl 2-[(2-bromo-5-fluorophenyl)methylamino]benzoate
CID 71747092
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 2-[(4-fluoro-2-iodophenyl)methylamino]benzoate
CID 71747269
methyl 2-[(2-bromopyridine-3-carbonyl)amino]benzoate
CID 103754028
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60684068
methyl 2-(1-benzofuran-3-ylmethylamino)benzoate
CID 80701199
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzoate
CID 51047353
methyl 2-[[[2-(dimethylamino)-3-pyridinyl]amino]methyl]benzoate
CID 43784170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate?
The IUPAC name of methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate (CID 166066421) is methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate?
The canonical SMILES for methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate is COC(=O)c1ccccc1NCc1ccnc(Br)c1F.
What is the InChIKey of methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate?
The InChIKey is GJXHVSYWIJXBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-20-14(19)10-4-2-3-5-11(10)18-8-9-6-7-17-13(15)12(9)16/h2-7,18H,8H2,1H3.
What are the key properties of methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate?
methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate 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 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 166066421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).