2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid

C13H12FNO3 — CID 115485376

IUPAC2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
SMILESCN(Cc1ccoc1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H12FNO3/c1-15(7-9-4-5-18-8-9)10-2-3-11(13(16)17)12(14)6-10/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyUTCFHEHGWXSUEH-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.75
Rot. Bonds4

About 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid

2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid (PubChem CID 115485376) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
PubChem CID115485376
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
SMILESCN(Cc1ccoc1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H12FNO3/c1-15(7-9-4-5-18-8-9)10-2-3-11(13(16)17)12(14)6-10/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyUTCFHEHGWXSUEH-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

2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
4-[furan-3-ylmethyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81276396
2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
CID 115485310
2-chloro-N-(furan-3-ylmethyl)-N-methylpyridin-4-amine
CID 103756524
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806
3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 79177687
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-fluorobenzoic acid
CID 115485333
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
3-[furan-3-ylmethyl(methyl)amino]pyrazine-2-carboxylic acid
CID 55107661
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid (CID 115485376) is 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid is CN(Cc1ccoc1)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid?
The InChIKey is UTCFHEHGWXSUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-15(7-9-4-5-18-8-9)10-2-3-11(13(16)17)12(14)6-10/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid?
2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic 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 2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 115485376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).