2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline

C11H9BrF3N3O — CID 79954732

IUPAC2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(CCC(F)(F)F)no2)cc1Br
InChIInChI=1S/C11H9BrF3N3O/c12-7-5-6(1-2-8(7)16)10-17-9(18-19-10)3-4-11(13,14)15/h1-2,5H,3-4,16H2
InChIKeyBBOHEXSKKYMQSM-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.58
Rot. Bonds3

About 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline

2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79954732) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79954732
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(CCC(F)(F)F)no2)cc1Br
InChIInChI=1S/C11H9BrF3N3O/c12-7-5-6(1-2-8(7)16)10-17-9(18-19-10)3-4-11(13,14)15/h1-2,5H,3-4,16H2
InChIKeyBBOHEXSKKYMQSM-UHFFFAOYSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570
2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704
2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79078243
5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 79954394
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
[4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanol
CID 138006249
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61392899
2-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 81476100
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 79954732) is 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(CCC(F)(F)F)no2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BBOHEXSKKYMQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c12-7-5-6(1-2-8(7)16)10-17-9(18-19-10)3-4-11(13,14)15/h1-2,5H,3-4,16H2.
What are the key properties of 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 336.11 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79954732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).