5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid

C13H12FNO3 — CID 55049993

IUPAC5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12FNO3/c1-15(8-9-2-4-10(14)5-3-9)12-7-6-11(18-12)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyNMJNSSJJBVKJAF-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.75
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid

5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid (PubChem CID 55049993) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid
PubChem CID55049993
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12FNO3/c1-15(8-9-2-4-10(14)5-3-9)12-7-6-11(18-12)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyNMJNSSJJBVKJAF-UHFFFAOYSA-N
XLogP2.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid (CID 55049993) is 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid is CN(Cc1ccc(F)cc1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
The InChIKey is NMJNSSJJBVKJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-15(8-9-2-4-10(14)5-3-9)12-7-6-11(18-12)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid is sourced from PubChem (CID 55049993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).