5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline

C9H9BrF3NO — CID 146422430

IUPAC5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline
SMILESCOC(c1ccc(Br)cc1N)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c1-15-8(9(11,12)13)6-3-2-5(10)4-7(6)14/h2-4,8H,14H2,1H3
InChIKeyHDFUFINCXRGVAF-UHFFFAOYSA-N
MW284.08 g/mol
LogP3.28
Rot. Bonds2

About 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline

5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline (PubChem CID 146422430) has the molecular formula C9H9BrF3NO and a molecular weight of 284.08 g/mol. Its IUPAC name is 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline
PubChem CID146422430
Molecular FormulaC9H9BrF3NO
Molecular Weight284.08 g/mol
Exact Mass282.98
IUPAC Name5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline
SMILESCOC(c1ccc(Br)cc1N)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO/c1-15-8(9(11,12)13)6-3-2-5(10)4-7(6)14/h2-4,8H,14H2,1H3
InChIKeyHDFUFINCXRGVAF-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline?
The IUPAC name of 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline (CID 146422430) is 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline.
What is the SMILES notation for 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline?
The canonical SMILES for 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline is COC(c1ccc(Br)cc1N)C(F)(F)F.
What is the InChIKey of 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline?
The InChIKey is HDFUFINCXRGVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO/c1-15-8(9(11,12)13)6-3-2-5(10)4-7(6)14/h2-4,8H,14H2,1H3.
What are the key properties of 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline?
5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline has a molecular weight of 284.08 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2,2-trifluoro-1-methoxyethyl)aniline is sourced from PubChem (CID 146422430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).