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

C12H11BrF3N3O — CID 106418688

IUPAC5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1noc(CCNc2cc(Br)ccc2C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3O/c1-7-18-11(20-19-7)4-5-17-10-6-8(13)2-3-9(10)12(14,15)16/h2-3,6,17H,4-5H2,1H3
InChIKeyHQBJBBIFDULOGD-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.81
Rot. Bonds4

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

5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 106418688) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID106418688
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1noc(CCNc2cc(Br)ccc2C(F)(F)F)n1
InChIInChI=1S/C12H11BrF3N3O/c1-7-18-11(20-19-7)4-5-17-10-6-8(13)2-3-9(10)12(14,15)16/h2-3,6,17H,4-5H2,1H3
InChIKeyHQBJBBIFDULOGD-UHFFFAOYSA-N
XLogP3.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114185801
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-N-(2-thiophen-3-ylethyl)-2-(trifluoromethyl)aniline
CID 107286088
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 107285856
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 103880029
6-N-methyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106424455
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 56787997
4-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-sulfanylbenzamide
CID 106423390
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline (CID 106418688) is 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline is Cc1noc(CCNc2cc(Br)ccc2C(F)(F)F)n1.
What is the InChIKey of 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is HQBJBBIFDULOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-7-18-11(20-19-7)4-5-17-10-6-8(13)2-3-9(10)12(14,15)16/h2-3,6,17H,4-5H2,1H3.
What are the key properties of 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 350.14 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 106418688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).