2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid

C11H10FN3O3 — CID 114185307

IUPAC2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCc2ncno2)cc1F
InChIInChI=1S/C11H10FN3O3/c12-9-5-7(1-2-8(9)11(16)17)13-4-3-10-14-6-15-18-10/h1-2,5-6,13H,3-4H2,(H,16,17)
InChIKeyDYOQULNVCLVDFE-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.56
Rot. Bonds5

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

2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid (PubChem CID 114185307) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
PubChem CID114185307
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCc2ncno2)cc1F
InChIInChI=1S/C11H10FN3O3/c12-9-5-7(1-2-8(9)11(16)17)13-4-3-10-14-6-15-18-10/h1-2,5-6,13H,3-4H2,(H,16,17)
InChIKeyDYOQULNVCLVDFE-UHFFFAOYSA-N
XLogP1.56
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-nitro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid
CID 106400871
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carboxylic acid
CID 106400809
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-4-carboxylic acid
CID 106400845
2-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoic acid
CID 113319755
4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]quinoline-3-carboxylic acid
CID 106400814
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
4-methyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carboxylic acid
CID 106409642
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106393641
5-bromo-2-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103744021
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid (CID 114185307) is 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCc2ncno2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
The InChIKey is DYOQULNVCLVDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c12-9-5-7(1-2-8(9)11(16)17)13-4-3-10-14-6-15-18-10/h1-2,5-6,13H,3-4H2,(H,16,17).
What are the key properties of 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid?
2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid has a molecular weight of 251.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114185307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).