2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine

C9H10BrClFN — CID 84807946

IUPAC2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNCCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H10BrClFN/c1-13-3-2-6-4-8(11)7(10)5-9(6)12/h4-5,13H,2-3H2,1H3
InChIKeyDRWSMJQTGMZIIH-UHFFFAOYSA-N
MW266.54 g/mol
LogP3.00
Rot. Bonds3

About 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine

2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine (PubChem CID 84807946) has the molecular formula C9H10BrClFN and a molecular weight of 266.54 g/mol. Its IUPAC name is 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine
PubChem CID84807946
Molecular FormulaC9H10BrClFN
Molecular Weight266.54 g/mol
Exact Mass264.97
IUPAC Name2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNCCc1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H10BrClFN/c1-13-3-2-6-4-8(11)7(10)5-9(6)12/h4-5,13H,2-3H2,1H3
InChIKeyDRWSMJQTGMZIIH-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine (CID 84807946) is 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine is CNCCc1cc(Cl)c(Br)cc1F.
What is the InChIKey of 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine?
The InChIKey is DRWSMJQTGMZIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFN/c1-13-3-2-6-4-8(11)7(10)5-9(6)12/h4-5,13H,2-3H2,1H3.
What are the key properties of 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine?
2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine has a molecular weight of 266.54 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chloro-2-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 84807946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).