5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline

C10H11BrF3NO2 — CID 65429422

IUPAC5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
SMILESNc1cc(Br)ccc1OCCOCC(F)(F)F
InChIInChI=1S/C10H11BrF3NO2/c11-7-1-2-9(8(15)5-7)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyWLJRIOHUZQVLRM-UHFFFAOYSA-N
MW314.10 g/mol
LogP2.99
Rot. Bonds5

About 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline

5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline (PubChem CID 65429422) has the molecular formula C10H11BrF3NO2 and a molecular weight of 314.10 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
PubChem CID65429422
Molecular FormulaC10H11BrF3NO2
Molecular Weight314.10 g/mol
Exact Mass312.99
IUPAC Name5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
SMILESNc1cc(Br)ccc1OCCOCC(F)(F)F
InChIInChI=1S/C10H11BrF3NO2/c11-7-1-2-9(8(15)5-7)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyWLJRIOHUZQVLRM-UHFFFAOYSA-N
XLogP2.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 63217061
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788495
5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline
CID 103482862
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
5-bromo-2-hexoxyaniline
CID 28994958
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
2-chloro-4-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 121390824
1-[5-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 62379554
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline?
The IUPAC name of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline (CID 65429422) is 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline.
What is the SMILES notation for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline?
The canonical SMILES for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline is Nc1cc(Br)ccc1OCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline?
The InChIKey is WLJRIOHUZQVLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2/c11-7-1-2-9(8(15)5-7)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2.
What are the key properties of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline?
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline has a molecular weight of 314.10 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline is sourced from PubChem (CID 65429422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).