methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate

C13H11BrFNO3 — CID 43735182

IUPACmethyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1ccc(Br)o1
InChIInChI=1S/C13H11BrFNO3/c1-18-13(17)10-4-2-8(15)6-11(10)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3
InChIKeyQBBXVTAHNLSZBX-UHFFFAOYSA-N
MW328.14 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate

methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate (PubChem CID 43735182) has the molecular formula C13H11BrFNO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
PubChem CID43735182
Molecular FormulaC13H11BrFNO3
Molecular Weight328.14 g/mol
Exact Mass326.99
IUPAC Namemethyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1ccc(Br)o1
InChIInChI=1S/C13H11BrFNO3/c1-18-13(17)10-4-2-8(15)6-11(10)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3
InChIKeyQBBXVTAHNLSZBX-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 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
CID 64580738
methyl 3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoate
CID 43714420
methyl 2-[(5-chlorofuran-2-yl)methylamino]-5-fluorobenzoate
CID 60780928
methyl 4-fluoro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 43735120
methyl 2-[(3-bromo-4-chlorophenyl)methylamino]-4-fluorobenzoate
CID 83232628
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate (CID 43735182) is methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NCc1ccc(Br)o1.
What is the InChIKey of methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate?
The InChIKey is QBBXVTAHNLSZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO3/c1-18-13(17)10-4-2-8(15)6-11(10)16-7-9-3-5-12(14)19-9/h2-6,16H,7H2,1H3.
What are the key properties of methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate?
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-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 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate is sourced from PubChem (CID 43735182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).