2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol

C9H7F2N3O2 — CID 136968528

IUPAC2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
SMILESNCc1nc(-c2c(O)cc(F)cc2F)no1
InChIInChI=1S/C9H7F2N3O2/c10-4-1-5(11)8(6(15)2-4)9-13-7(3-12)16-14-9/h1-2,15H,3,12H2
InChIKeyUBOKUTPJLFFUOP-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.18
Rot. Bonds2

About 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol (PubChem CID 136968528) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
PubChem CID136968528
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
SMILESNCc1nc(-c2c(O)cc(F)cc2F)no1
InChIInChI=1S/C9H7F2N3O2/c10-4-1-5(11)8(6(15)2-4)9-13-7(3-12)16-14-9/h1-2,15H,3,12H2
InChIKeyUBOKUTPJLFFUOP-UHFFFAOYSA-N
XLogP1.18
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-3-methoxyphenol
CID 137017239
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
CID 136966499
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460
[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83403632
[3-(5,7-difluoro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117380348
[3-(5-fluoro-1-benzofuran-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117337404
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-fluorophenol
CID 136968319
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol
CID 136998209
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
CID 136968527
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol?
The IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol (CID 136968528) is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol.
What is the SMILES notation for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol?
The canonical SMILES for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol is NCc1nc(-c2c(O)cc(F)cc2F)no1.
What is the InChIKey of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol?
The InChIKey is UBOKUTPJLFFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c10-4-1-5(11)8(6(15)2-4)9-13-7(3-12)16-14-9/h1-2,15H,3,12H2.
What are the key properties of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol?
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol has a molecular weight of 227.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol is sourced from PubChem (CID 136968528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).