(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine

C11H9BrF3N3O — CID 104899765

IUPAC(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@@H](N)c1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C11H9BrF3N3O/c1-5(16)10-17-9(18-19-10)7-3-2-6(12)4-8(7)11(13,14)15/h2-5H,16H2,1H3/t5-/m1/s1
InChIKeyZJJINTQMNVOKGU-RXMQYKEDSA-N
MW336.11 g/mol
LogP3.54
Rot. Bonds2

About (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 104899765) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID104899765
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@@H](N)c1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C11H9BrF3N3O/c1-5(16)10-17-9(18-19-10)7-3-2-6(12)4-8(7)11(13,14)15/h2-5H,16H2,1H3/t5-/m1/s1
InChIKeyZJJINTQMNVOKGU-RXMQYKEDSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548777
N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62690854
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63352077
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1,3,5-triazin-2-amine
CID 63867894
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
(1R)-1-[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96782248
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193603
4-[4-bromo-2-(trifluoromethyl)phenyl]-6-methyl-1,3,5-triazin-2-amine
CID 63868448

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 104899765) is (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine is C[C@@H](N)c1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is ZJJINTQMNVOKGU-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-5(16)10-17-9(18-19-10)7-3-2-6(12)4-8(7)11(13,14)15/h2-5H,16H2,1H3/t5-/m1/s1.
What are the key properties of (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 336.11 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 104899765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).