2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine

C11H13BrF3N — CID 174622825

IUPAC2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
SMILESCCNCCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3N/c1-2-16-6-5-8-7-9(11(13,14)15)3-4-10(8)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyHHVCZUXJUWSDRK-UHFFFAOYSA-N
MW296.13 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine

2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine (PubChem CID 174622825) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
PubChem CID174622825
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
SMILESCCNCCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3N/c1-2-16-6-5-8-7-9(11(13,14)15)3-4-10(8)12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyHHVCZUXJUWSDRK-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine?
The IUPAC name of 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine (CID 174622825) is 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine is CCNCCc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine?
The InChIKey is HHVCZUXJUWSDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-2-16-6-5-8-7-9(11(13,14)15)3-4-10(8)12/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine?
2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine has a molecular weight of 296.13 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 174622825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).