5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid

C13H12FNO3 — CID 55050475

IUPAC5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12FNO3/c1-15(8-9-3-2-4-10(14)7-9)12-6-5-11(18-12)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyATDLABCFYMSGBT-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.75
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid

5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid (PubChem CID 55050475) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid
PubChem CID55050475
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12FNO3/c1-15(8-9-3-2-4-10(14)7-9)12-6-5-11(18-12)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyATDLABCFYMSGBT-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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Related Compounds

Methyl 5-benzamidofuran-2-carboxylate
CID 2767872
5-[(3-Chlorophenyl)methylamino]furan-2-carboxylic acid
CID 62533772
Methyl 5-[(4-fluorobenzoyl)amino]-2-furoate
CID 2767873
Methyl 5-[benzoyl(pent-4-enyl)amino]furan-2-carboxylate
CID 394464
methyl 5-[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]-2-furoate
CID 22049896
5-[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl]-2-furoic Acid
CID 22050576
5-[(3,4-Difluorophenyl)methyl]-7-methyl-6-oxofuro[2,3-b]pyridine-2-carboxylic acid
CID 22320625
5-[(4-Fluorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-2-carboxylic acid
CID 22320630
3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-4H-furo[2,3-d]pyrimidine-6-carboxylic acid
CID 69870309
3-[(3,4-difluorophenyl)methyl]-4H-furo[2,3-d]pyrimidine-6-carboxylic acid
CID 69872723
5-[2,5-Dihydroxy-3-(trifluoromethyl)-2,5-dihydropyrrol-1-yl]furan-2-carboxylic acid
CID 141510413
4-[[4-[(2E,5E)-6-(difluoromethoxy)octa-2,5,7-trien-2-yl]-N-methylanilino]methyl]-5-methylfuran-2-carboxylic acid
CID 142927219

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid (CID 55050475) is 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid is CN(Cc1cccc(F)c1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
The InChIKey is ATDLABCFYMSGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-15(8-9-3-2-4-10(14)7-9)12-6-5-11(18-12)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 5-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid?
5-[(3-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-[(3-fluorophenyl)methyl-methylamino]furan-2-carboxylic acid is sourced from PubChem (CID 55050475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).