4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline

C11H9BrF3N3O2 — CID 103242797

IUPAC4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCc1nc(CNc2ccc(Br)cc2OC(F)(F)F)no1
InChIInChI=1S/C11H9BrF3N3O2/c1-6-17-10(18-20-6)5-16-8-3-2-7(12)4-9(8)19-11(13,14)15/h2-4,16H,5H2,1H3
InChIKeyGKEMRDNQEFRPLG-UHFFFAOYSA-N
MW352.11 g/mol
LogP3.65
Rot. Bonds4

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

4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103242797) has the molecular formula C11H9BrF3N3O2 and a molecular weight of 352.11 g/mol. Its IUPAC name is 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103242797
Molecular FormulaC11H9BrF3N3O2
Molecular Weight352.11 g/mol
Exact Mass350.98
IUPAC Name4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCc1nc(CNc2ccc(Br)cc2OC(F)(F)F)no1
InChIInChI=1S/C11H9BrF3N3O2/c1-6-17-10(18-20-6)5-16-8-3-2-7(12)4-9(8)19-11(13,14)15/h2-4,16H,5H2,1H3
InChIKeyGKEMRDNQEFRPLG-UHFFFAOYSA-N
XLogP3.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dibromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746510
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193205
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
2,3,4-trifluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103742013
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
2-(difluoromethoxy)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741993
4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193084
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline (CID 103242797) is 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline is Cc1nc(CNc2ccc(Br)cc2OC(F)(F)F)no1.
What is the InChIKey of 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is GKEMRDNQEFRPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O2/c1-6-17-10(18-20-6)5-16-8-3-2-7(12)4-9(8)19-11(13,14)15/h2-4,16H,5H2,1H3.
What are the key properties of 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 352.11 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103242797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).