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

C12H12FN3O3 — CID 107452603

IUPAC4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
SMILESCc1noc(CNCc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H12FN3O3/c1-7-15-11(19-16-7)6-14-5-9-4-8(12(17)18)2-3-10(9)13/h2-4,14H,5-6H2,1H3,(H,17,18)
InChIKeyLWDHHELCSIUSQZ-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.51
Rot. Bonds5

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

4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid (PubChem CID 107452603) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
PubChem CID107452603
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
SMILESCc1noc(CNCc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H12FN3O3/c1-7-15-11(19-16-7)6-14-5-9-4-8(12(17)18)2-3-10(9)13/h2-4,14H,5-6H2,1H3,(H,17,18)
InChIKeyLWDHHELCSIUSQZ-UHFFFAOYSA-N
XLogP1.51
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ataluren
CID 11219835
3-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25180854
3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 24206741
3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11736357
3-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 7127818
3-(3-Methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 24229494
3-(3-Ethyl-1,2,4-Oxadiazol-5-Yl)Benzoic Acid
CID 24208852
5-(2-fluorophenyl)-N-pentyl-1,2,4-oxadiazole-3-carboxamide
CID 83273319
5-(2-fluorophenyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-3-carboxamide
CID 83274533
Benzoic acid, 3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-
CID 11185200
Ataluren Impurity 6
CID 11818444
3-{[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
CID 61865966

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid (CID 107452603) is 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid is Cc1noc(CNCc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid?
The InChIKey is LWDHHELCSIUSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-15-11(19-16-7)6-14-5-9-4-8(12(17)18)2-3-10(9)13/h2-4,14H,5-6H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid?
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 107452603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).