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

C9H7F2N3O2 — CID 136968527

IUPAC4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
SMILESNCc1nc(-c2ccc(O)c(F)c2F)no1
InChIInChI=1S/C9H7F2N3O2/c10-7-4(1-2-5(15)8(7)11)9-13-6(3-12)16-14-9/h1-2,15H,3,12H2
InChIKeyPMHRZVCJUPPKNE-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.18
Rot. Bonds2

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

4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol (PubChem CID 136968527) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
PubChem CID136968527
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Name4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
SMILESNCc1nc(-c2ccc(O)c(F)c2F)no1
InChIInChI=1S/C9H7F2N3O2/c10-7-4(1-2-5(15)8(7)11)9-13-6(3-12)16-14-9/h1-2,15H,3,12H2
InChIKeyPMHRZVCJUPPKNE-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

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-(difluoromethyl)phenol
CID 136952313
[3-(1-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117370172
[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83403632
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-ethylphenol
CID 136993733
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
[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]-3,5-difluorophenol
CID 136968528
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
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol?
The IUPAC name of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol (CID 136968527) is 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol.
What is the SMILES notation for 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol?
The canonical SMILES for 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol is NCc1nc(-c2ccc(O)c(F)c2F)no1.
What is the InChIKey of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol?
The InChIKey is PMHRZVCJUPPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c10-7-4(1-2-5(15)8(7)11)9-13-6(3-12)16-14-9/h1-2,15H,3,12H2.
What are the key properties of 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol?
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-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 4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol is sourced from PubChem (CID 136968527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).