2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine

C9H10BrClFNO — CID 126976561

IUPAC2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine
SMILESCC(CN)Oc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C9H10BrClFNO/c1-5(4-13)14-9-3-8(12)6(10)2-7(9)11/h2-3,5H,4,13H2,1H3
InChIKeyBIVKQMOYSZILAX-UHFFFAOYSA-N
MW282.54 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine

2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine (PubChem CID 126976561) has the molecular formula C9H10BrClFNO and a molecular weight of 282.54 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine
PubChem CID126976561
Molecular FormulaC9H10BrClFNO
Molecular Weight282.54 g/mol
Exact Mass280.96
IUPAC Name2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine
SMILESCC(CN)Oc1cc(F)c(Br)cc1Cl
InChIInChI=1S/C9H10BrClFNO/c1-5(4-13)14-9-3-8(12)6(10)2-7(9)11/h2-3,5H,4,13H2,1H3
InChIKeyBIVKQMOYSZILAX-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine?
The IUPAC name of 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine (CID 126976561) is 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine.
What is the SMILES notation for 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine?
The canonical SMILES for 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine is CC(CN)Oc1cc(F)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine?
The InChIKey is BIVKQMOYSZILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFNO/c1-5(4-13)14-9-3-8(12)6(10)2-7(9)11/h2-3,5H,4,13H2,1H3.
What are the key properties of 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine?
2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine has a molecular weight of 282.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-5-fluorophenoxy)propan-1-amine is sourced from PubChem (CID 126976561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).