5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid

C11H10FN3O3 — CID 117380462

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(-c2noc(CN)n2)cc1C(=O)O
InChIInChI=1S/C11H10FN3O3/c1-5-2-8(12)7(3-6(5)11(16)17)10-14-9(4-13)18-15-10/h2-3H,4,13H2,1H3,(H,16,17)
InChIKeyUCQIZIQRVPAYRU-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.34
Rot. Bonds3

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid (PubChem CID 117380462) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
PubChem CID117380462
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(-c2noc(CN)n2)cc1C(=O)O
InChIInChI=1S/C11H10FN3O3/c1-5-2-8(12)7(3-6(5)11(16)17)10-14-9(4-13)18-15-10/h2-3H,4,13H2,1H3,(H,16,17)
InChIKeyUCQIZIQRVPAYRU-UHFFFAOYSA-N
XLogP1.34
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
CID 117369998
5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158213305
[3-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375968
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117350136
5-[5-(2-fluoro-3,4,6-trimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 161019013
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
5-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158280456
[3-(5-fluoro-1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117335867
[3-(2-fluoro-5-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346147

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid (CID 117380462) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid is Cc1cc(F)c(-c2noc(CN)n2)cc1C(=O)O.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid?
The InChIKey is UCQIZIQRVPAYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-5-2-8(12)7(3-6(5)11(16)17)10-14-9(4-13)18-15-10/h2-3H,4,13H2,1H3,(H,16,17).
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid has a molecular weight of 251.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 117380462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).