1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine

C9H11BrFNO — CID 63374273

IUPAC1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine
SMILESCCONCc1cc(F)ccc1Br
InChIInChI=1S/C9H11BrFNO/c1-2-13-12-6-7-5-8(11)3-4-9(7)10/h3-5,12H,2,6H2,1H3
InChIKeyIBBZJFYNOAFEOX-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.63
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine

1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine (PubChem CID 63374273) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine
PubChem CID63374273
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine
SMILESCCONCc1cc(F)ccc1Br
InChIInChI=1S/C9H11BrFNO/c1-2-13-12-6-7-5-8(11)3-4-9(7)10/h3-5,12H,2,6H2,1H3
InChIKeyIBBZJFYNOAFEOX-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine (CID 63374273) is 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine is CCONCc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine?
The InChIKey is IBBZJFYNOAFEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-2-13-12-6-7-5-8(11)3-4-9(7)10/h3-5,12H,2,6H2,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine?
1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine has a molecular weight of 248.09 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-N-ethoxymethanamine is sourced from PubChem (CID 63374273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).