2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid

C11H10FN3O3 — CID 106401821

IUPAC2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ncon2)cc1F
InChIInChI=1S/C11H10FN3O3/c12-9-3-7(1-2-8(9)11(16)17)4-13-5-10-14-6-18-15-10/h1-3,6,13H,4-5H2,(H,16,17)
InChIKeyUCYBUUDQSWDMMF-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.20
Rot. Bonds5

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

2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid (PubChem CID 106401821) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid
PubChem CID106401821
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ncon2)cc1F
InChIInChI=1S/C11H10FN3O3/c12-9-3-7(1-2-8(9)11(16)17)4-13-5-10-14-6-18-15-10/h1-3,6,13H,4-5H2,(H,16,17)
InChIKeyUCYBUUDQSWDMMF-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
1-naphthalen-2-yl-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 114183090
N-(1,2,4-oxadiazol-3-ylmethyl)-1-(4-phenylphenyl)methanamine
CID 106392234
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
4-[[(5-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106699777
1-[4-(difluoromethyl)phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 114182980
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
1-(2,5-difluorophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106393758
methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
CID 106401710
2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
CID 106700569
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid (CID 106401821) is 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCc2ncon2)cc1F.
What is the InChIKey of 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid?
The InChIKey is UCYBUUDQSWDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c12-9-3-7(1-2-8(9)11(16)17)4-13-5-10-14-6-18-15-10/h1-3,6,13H,4-5H2,(H,16,17).
What are the key properties of 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid?
2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid has a molecular weight of 251.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 106401821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).