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

C13H12FNO3 — CID 113432447

IUPAC5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCc2cccc(F)c2)c1
InChIInChI=1S/C13H12FNO3/c14-11-3-1-2-9(4-11)6-15-7-12-5-10(8-18-12)13(16)17/h1-5,8,15H,6-7H2,(H,16,17)
InChIKeyAEKYAJKOZQHRAF-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.41
Rot. Bonds5

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

5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 113432447) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID113432447
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCc2cccc(F)c2)c1
InChIInChI=1S/C13H12FNO3/c14-11-3-1-2-9(4-11)6-15-7-12-5-10(8-18-12)13(16)17/h1-5,8,15H,6-7H2,(H,16,17)
InChIKeyAEKYAJKOZQHRAF-UHFFFAOYSA-N
XLogP2.41
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585887
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608030
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
6-[[(3-fluorophenyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904432
5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608919
5-[(4-fluorophenyl)methyl]furan-3-carboxylic acid;hydrobromide
CID 69141100
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
CID 113432526
5-[[(2-methoxy-3-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608623
5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608921

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid (CID 113432447) is 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNCc2cccc(F)c2)c1.
What is the InChIKey of 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is AEKYAJKOZQHRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-11-3-1-2-9(4-11)6-15-7-12-5-10(8-18-12)13(16)17/h1-5,8,15H,6-7H2,(H,16,17).
What are the key properties of 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid?
5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).