5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline

C10H11BrF3NO — CID 146422416

IUPAC5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline
SMILESCCOC(c1ccc(Br)cc1N)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO/c1-2-16-9(10(12,13)14)7-4-3-6(11)5-8(7)15/h3-5,9H,2,15H2,1H3
InChIKeyBJORUZZEQSSOIJ-UHFFFAOYSA-N
MW298.10 g/mol
LogP3.67
Rot. Bonds3

About 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline

5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline (PubChem CID 146422416) has the molecular formula C10H11BrF3NO and a molecular weight of 298.10 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline
PubChem CID146422416
Molecular FormulaC10H11BrF3NO
Molecular Weight298.10 g/mol
Exact Mass297.00
IUPAC Name5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline
SMILESCCOC(c1ccc(Br)cc1N)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO/c1-2-16-9(10(12,13)14)7-4-3-6(11)5-8(7)15/h3-5,9H,2,15H2,1H3
InChIKeyBJORUZZEQSSOIJ-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 53.67
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-(1-ethoxy-2,2,2-trifluoroethyl)aniline?
The IUPAC name of 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline (CID 146422416) is 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline is CCOC(c1ccc(Br)cc1N)C(F)(F)F.
What is the InChIKey of 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline?
The InChIKey is BJORUZZEQSSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO/c1-2-16-9(10(12,13)14)7-4-3-6(11)5-8(7)15/h3-5,9H,2,15H2,1H3.
What are the key properties of 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline?
5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline has a molecular weight of 298.10 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxy-2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 146422416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).