2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol

C10H7BrF3N3O2 — CID 136998209

IUPAC2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol
SMILESNCc1nc(-c2c(O)cc(C(F)(F)F)cc2Br)no1
InChIInChI=1S/C10H7BrF3N3O2/c11-5-1-4(10(12,13)14)2-6(18)8(5)9-16-7(3-15)19-17-9/h1-2,18H,3,15H2
InChIKeyAKLYCNUQGWBZJI-UHFFFAOYSA-N
MW338.08 g/mol
LogP2.68
Rot. Bonds2

About 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol (PubChem CID 136998209) has the molecular formula C10H7BrF3N3O2 and a molecular weight of 338.08 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol
PubChem CID136998209
Molecular FormulaC10H7BrF3N3O2
Molecular Weight338.08 g/mol
Exact Mass336.97
IUPAC Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol
SMILESNCc1nc(-c2c(O)cc(C(F)(F)F)cc2Br)no1
InChIInChI=1S/C10H7BrF3N3O2/c11-5-1-4(10(12,13)14)2-6(18)8(5)9-16-7(3-15)19-17-9/h1-2,18H,3,15H2
InChIKeyAKLYCNUQGWBZJI-UHFFFAOYSA-N
XLogP2.68
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.08
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol (CID 136998209) is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol is NCc1nc(-c2c(O)cc(C(F)(F)F)cc2Br)no1.
What is the InChIKey of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol?
The InChIKey is AKLYCNUQGWBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3O2/c11-5-1-4(10(12,13)14)2-6(18)8(5)9-16-7(3-15)19-17-9/h1-2,18H,3,15H2.
What are the key properties of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol?
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-5-(trifluoromethyl)phenol has a molecular weight of 338.08 g/mol, XLogP of 2.68, 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-bromo-5-(trifluoromethyl)phenol is sourced from PubChem (CID 136998209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).