1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine

C13H19BrFNO2 — CID 118588550

IUPAC1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cc(OCCOCCF)ccc1Br
InChIInChI=1S/C13H19BrFNO2/c1-10(16)8-11-9-12(2-3-13(11)14)18-7-6-17-5-4-15/h2-3,9-10H,4-8,16H2,1H3
InChIKeyDZVUJBHKAVSZJA-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.70
Rot. Bonds8

About 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine

1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine (PubChem CID 118588550) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine
PubChem CID118588550
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cc(OCCOCCF)ccc1Br
InChIInChI=1S/C13H19BrFNO2/c1-10(16)8-11-9-12(2-3-13(11)14)18-7-6-17-5-4-15/h2-3,9-10H,4-8,16H2,1H3
InChIKeyDZVUJBHKAVSZJA-UHFFFAOYSA-N
XLogP2.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine (CID 118588550) is 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine is CC(N)Cc1cc(OCCOCCF)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine?
The InChIKey is DZVUJBHKAVSZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-10(16)8-11-9-12(2-3-13(11)14)18-7-6-17-5-4-15/h2-3,9-10H,4-8,16H2,1H3.
What are the key properties of 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine?
1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine has a molecular weight of 320.20 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-[2-(2-fluoroethoxy)ethoxy]phenyl]propan-2-amine is sourced from PubChem (CID 118588550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).