methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate

C13H12FNO3 — CID 43715391

IUPACmethyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2ccco2)ccc1F
InChIInChI=1S/C13H12FNO3/c1-17-13(16)11-7-9(4-5-12(11)14)15-8-10-3-2-6-18-10/h2-7,15H,8H2,1H3
InChIKeyNFRGLGXJMPGGEX-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate

methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate (PubChem CID 43715391) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
PubChem CID43715391
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2ccco2)ccc1F
InChIInChI=1S/C13H12FNO3/c1-17-13(16)11-7-9(4-5-12(11)14)15-8-10-3-2-6-18-10/h2-7,15H,8H2,1H3
InChIKeyNFRGLGXJMPGGEX-UHFFFAOYSA-N
XLogP2.82
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-5-[1-(furan-2-yl)propan-2-ylamino]benzoate
CID 63086324
methyl 5-[(5-bromofuran-2-yl)methylamino]-2-fluorobenzoate
CID 43715401
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
tert-butyl N-[2-fluoro-5-(furan-2-ylmethylamino)phenyl]carbamate
CID 107240685
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379
methyl 5-[(3-carbamoyl-4-fluoroanilino)methyl]furan-2-carboxylate
CID 43784013
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate?
The IUPAC name of methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate (CID 43715391) is methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate is COC(=O)c1cc(NCc2ccco2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate?
The InChIKey is NFRGLGXJMPGGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-17-13(16)11-7-9(4-5-12(11)14)15-8-10-3-2-6-18-10/h2-7,15H,8H2,1H3.
What are the key properties of methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate?
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate has a molecular weight of 249.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 43715391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).