methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate

C13H11BrFNO3 — CID 43715401

IUPACmethyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(Br)o2)ccc1F
InChIInChI=1S/C13H11BrFNO3/c1-18-13(17)10-6-8(2-4-11(10)15)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3
InChIKeyKTKNVXQSXQWBNA-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.58
Rot. Bonds4

About methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate

methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate (PubChem CID 43715401) has the molecular formula C13H11BrFNO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
PubChem CID43715401
Molecular FormulaC13H11BrFNO3
Molecular Weight328.14 g/mol
Exact Mass326.99
IUPAC Namemethyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(Br)o2)ccc1F
InChIInChI=1S/C13H11BrFNO3/c1-18-13(17)10-6-8(2-4-11(10)15)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3
InChIKeyKTKNVXQSXQWBNA-UHFFFAOYSA-N
XLogP3.58
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
methyl 5-[(3-carbamoyl-4-fluoroanilino)methyl]furan-2-carboxylate
CID 43784013
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-[(4-fluoro-3-methylanilino)methyl]furan-2-carboxylate
CID 62810209
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
CID 115937972
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate (CID 43715401) is methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2ccc(Br)o2)ccc1F.
What is the InChIKey of methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate?
The InChIKey is KTKNVXQSXQWBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO3/c1-18-13(17)10-6-8(2-4-11(10)15)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3.
What are the key properties of methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate?
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate has a molecular weight of 328.14 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate is sourced from PubChem (CID 43715401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).