3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol

C9H6F3N3O2 — CID 115112789

IUPAC3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol
SMILESNCc1nc(-c2cc(F)c(F)c(O)c2F)no1
InChIInChI=1S/C9H6F3N3O2/c10-4-1-3(6(11)8(16)7(4)12)9-14-5(2-13)17-15-9/h1,16H,2,13H2
InChIKeyQRDNMXRDHVADME-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.32
Rot. Bonds2

About 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol (PubChem CID 115112789) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol
PubChem CID115112789
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol
SMILESNCc1nc(-c2cc(F)c(F)c(O)c2F)no1
InChIInChI=1S/C9H6F3N3O2/c10-4-1-3(6(11)8(16)7(4)12)9-14-5(2-13)17-15-9/h1,16H,2,13H2
InChIKeyQRDNMXRDHVADME-UHFFFAOYSA-N
XLogP1.32
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol?
The IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol (CID 115112789) is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol.
What is the SMILES notation for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol?
The canonical SMILES for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol is NCc1nc(-c2cc(F)c(F)c(O)c2F)no1.
What is the InChIKey of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol?
The InChIKey is QRDNMXRDHVADME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-4-1-3(6(11)8(16)7(4)12)9-14-5(2-13)17-15-9/h1,16H,2,13H2.
What are the key properties of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol?
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol has a molecular weight of 245.16 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,5,6-trifluorophenol is sourced from PubChem (CID 115112789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).