3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline

C11H13BrF3NO — CID 65490231

IUPAC3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
SMILESCCOCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO/c1-2-17-4-3-16-10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3
InChIKeyHMQYFABRQMOHMB-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.92
Rot. Bonds5

About 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline

3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline (PubChem CID 65490231) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
PubChem CID65490231
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
SMILESCCOCCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO/c1-2-17-4-3-16-10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3
InChIKeyHMQYFABRQMOHMB-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline (CID 65490231) is 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline is CCOCCNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline?
The InChIKey is HMQYFABRQMOHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-2-17-4-3-16-10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3.
What are the key properties of 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline has a molecular weight of 312.13 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65490231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).