3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine

C12H13BrFN3O — CID 82801885

IUPAC3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C12H13BrFN3O/c1-12(2,3)16-11-15-10(17-18-11)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H,15,16,17)
InChIKeyYWSZOFORNHCOAX-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.85
Rot. Bonds2

About 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine

3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine (PubChem CID 82801885) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine
PubChem CID82801885
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine
SMILESCC(C)(C)Nc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C12H13BrFN3O/c1-12(2,3)16-11-15-10(17-18-11)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H,15,16,17)
InChIKeyYWSZOFORNHCOAX-UHFFFAOYSA-N
XLogP3.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
3-(3,4-difluorophenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 62594651
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
N-ethyl-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62594653
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 82787758
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 82810490
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82802431
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine (CID 82801885) is 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine is CC(C)(C)Nc1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine?
The InChIKey is YWSZOFORNHCOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-12(2,3)16-11-15-10(17-18-11)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H,15,16,17).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine?
3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine has a molecular weight of 314.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 82801885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).