2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol

C8H8BrClFNO — CID 84808453

IUPAC2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol
SMILESNCC(O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C8H8BrClFNO/c9-5-1-4(8(13)3-12)7(11)2-6(5)10/h1-2,8,13H,3,12H2
InChIKeyKCOKFLIFRQMCNJ-UHFFFAOYSA-N
MW268.51 g/mol
LogP2.23
Rot. Bonds2

About 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol

2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol (PubChem CID 84808453) has the molecular formula C8H8BrClFNO and a molecular weight of 268.51 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol
PubChem CID84808453
Molecular FormulaC8H8BrClFNO
Molecular Weight268.51 g/mol
Exact Mass266.95
IUPAC Name2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol
SMILESNCC(O)c1cc(Br)c(Cl)cc1F
InChIInChI=1S/C8H8BrClFNO/c9-5-1-4(8(13)3-12)7(11)2-6(5)10/h1-2,8,13H,3,12H2
InChIKeyKCOKFLIFRQMCNJ-UHFFFAOYSA-N
XLogP2.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol?
The IUPAC name of 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol (CID 84808453) is 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol.
What is the SMILES notation for 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol?
The canonical SMILES for 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol is NCC(O)c1cc(Br)c(Cl)cc1F.
What is the InChIKey of 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol?
The InChIKey is KCOKFLIFRQMCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFNO/c9-5-1-4(8(13)3-12)7(11)2-6(5)10/h1-2,8,13H,3,12H2.
What are the key properties of 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol?
2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol has a molecular weight of 268.51 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-4-chloro-2-fluorophenyl)ethanol is sourced from PubChem (CID 84808453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).