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

C11H10FN3O3 — CID 106400559

IUPAC3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2c(F)cccc2C(=O)O)no1
InChIInChI=1S/C11H10FN3O3/c1-6-14-9(15-18-6)5-13-10-7(11(16)17)3-2-4-8(10)12/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyOQYOYVNGAZFNJT-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.83
Rot. Bonds4

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

3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid (PubChem CID 106400559) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
PubChem CID106400559
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2c(F)cccc2C(=O)O)no1
InChIInChI=1S/C11H10FN3O3/c1-6-14-9(15-18-6)5-13-10-7(11(16)17)3-2-4-8(10)12/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyOQYOYVNGAZFNJT-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-bromo-6-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746575
2-amino-3-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 114183521
N-(2,6-difluorophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)acetamide
CID 110428877
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664
2,3,5,6-tetrafluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 107912090
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 106400564
3-fluoro-2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 63283837
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 106409510
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106409489
3-fluoro-2-[(4-methoxyphenyl)methylamino]benzoic acid
CID 62650638
5-amino-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 106407259
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid (CID 106400559) is 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid is Cc1nc(CNc2c(F)cccc2C(=O)O)no1.
What is the InChIKey of 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
The InChIKey is OQYOYVNGAZFNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-6-14-9(15-18-6)5-13-10-7(11(16)17)3-2-4-8(10)12/h2-4,13H,5H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid?
3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-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 3-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 106400559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).