5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid

C13H12FNO3 — CID 104608807

IUPAC5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
SMILESCc1c(F)cccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C13H12FNO3/c1-8-11(14)3-2-4-12(8)15-6-10-5-9(7-18-10)13(16)17/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyHDIAYXXLJPJZDW-UHFFFAOYSA-N
MW249.24 g/mol
LogP3.04
Rot. Bonds4

About 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid

5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608807) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
PubChem CID104608807
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
SMILESCc1c(F)cccc1NCc1cc(C(=O)O)co1
InChIInChI=1S/C13H12FNO3/c1-8-11(14)3-2-4-12(8)15-6-10-5-9(7-18-10)13(16)17/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyHDIAYXXLJPJZDW-UHFFFAOYSA-N
XLogP3.04
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
CID 104585702
methyl 5-[(2-fluoroanilino)methyl]furan-3-carboxylate
CID 104585655
5-[(2-methoxycarbonylanilino)methyl]furan-3-carboxylic acid
CID 104608185
5-[[2-(difluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104608047
5-[[2-[(dimethylamino)methyl]anilino]methyl]furan-3-carboxylic acid
CID 104608604
5-[[2-(2-amino-2-oxoethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608536
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608404
5-[(2-ethoxy-4-fluoroanilino)methyl]furan-3-carboxylic acid
CID 104608490
5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
CID 113432526
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid (CID 104608807) is 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid is Cc1c(F)cccc1NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is HDIAYXXLJPJZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-11(14)3-2-4-12(8)15-6-10-5-9(7-18-10)13(16)17/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid?
5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).