3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine

C13H13BrF3N3O — CID 63511106

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H13BrF3N3O/c1-12(2,3)19-11-18-10(20-21-11)8-5-4-7(14)6-9(8)13(15,16)17/h4-6H,1-3H3,(H,18,19,20)
InChIKeyPFXWKYHQNOVCJA-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.73
Rot. Bonds2

About 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine

3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine (PubChem CID 63511106) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
PubChem CID63511106
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H13BrF3N3O/c1-12(2,3)19-11-18-10(20-21-11)8-5-4-7(14)6-9(8)13(15,16)17/h4-6H,1-3H3,(H,18,19,20)
InChIKeyPFXWKYHQNOVCJA-UHFFFAOYSA-N
XLogP4.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine (CID 63511106) is 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine is CC(C)(C)Nc1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine?
The InChIKey is PFXWKYHQNOVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-12(2,3)19-11-18-10(20-21-11)8-5-4-7(14)6-9(8)13(15,16)17/h4-6H,1-3H3,(H,18,19,20).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine?
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine has a molecular weight of 364.17 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 63511106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).