2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C11H9BrF3N3O — CID 79798669

IUPAC2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(-c2ccccc2Br)no1)C(F)(F)F
InChIInChI=1S/C11H9BrF3N3O/c1-10(16,11(13,14)15)9-17-8(18-19-9)6-4-2-3-5-7(6)12/h2-5H,16H2,1H3
InChIKeySOMUABILDLGSMM-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.24
Rot. Bonds2

About 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79798669) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79798669
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(-c2ccccc2Br)no1)C(F)(F)F
InChIInChI=1S/C11H9BrF3N3O/c1-10(16,11(13,14)15)9-17-8(18-19-9)6-4-2-3-5-7(6)12/h2-5H,16H2,1H3
InChIKeySOMUABILDLGSMM-UHFFFAOYSA-N
XLogP3.24
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79797977
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798935
1,1,1-trifluoro-2-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79797987
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 81491826
3-(2-bromophenyl)-N,N-dimethyl-1,2,4-oxadiazol-5-amine
CID 102218667
1,1,1-trifluoro-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79791086
1,1,1-trifluoro-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799029
1,1,1-trifluoro-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 115528994
1,1,1-trifluoro-2-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798247
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
1,1,1-trifluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799032
4-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79798669) is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CC(N)(c1nc(-c2ccccc2Br)no1)C(F)(F)F.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is SOMUABILDLGSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-10(16,11(13,14)15)9-17-8(18-19-9)6-4-2-3-5-7(6)12/h2-5H,16H2,1H3.
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 336.11 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79798669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).