2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid

C11H10FN3O3 — CID 113319755

IUPAC2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
SMILESCc1noc(CNc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C11H10FN3O3/c1-6-14-10(18-15-6)5-13-7-2-3-8(11(16)17)9(12)4-7/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyZIUACGOCKYTNBG-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.83
Rot. Bonds4

About 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid

2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid (PubChem CID 113319755) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
PubChem CID113319755
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
SMILESCc1noc(CNc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C11H10FN3O3/c1-6-14-10(18-15-6)5-13-7-2-3-8(11(16)17)9(12)4-7/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyZIUACGOCKYTNBG-UHFFFAOYSA-N
XLogP1.83
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 115485406
4-methyl-1-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-diamine
CID 62912507
2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 114185307
2-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrobenzamide
CID 56801772
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793441
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 82800768
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid (CID 113319755) is 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid is Cc1noc(CNc2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
The InChIKey is ZIUACGOCKYTNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-6-14-10(18-15-6)5-13-7-2-3-8(11(16)17)9(12)4-7/h2-4,13H,5H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid?
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid has a molecular weight of 251.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 113319755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).