2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol

C9H9Br2FO — CID 178075985

IUPAC2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol
SMILESOCCc1cc(CBr)c(F)cc1Br
InChIInChI=1S/C9H9Br2FO/c10-5-7-3-6(1-2-13)8(11)4-9(7)12/h3-4,13H,1-2,5H2
InChIKeySJNOJBQJJMYJNC-UHFFFAOYSA-N
MW311.98 g/mol
LogP3.02
Rot. Bonds3

About 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol

2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol (PubChem CID 178075985) has the molecular formula C9H9Br2FO and a molecular weight of 311.98 g/mol. Its IUPAC name is 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol.

Molecular Properties

Compound Name2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol
PubChem CID178075985
Molecular FormulaC9H9Br2FO
Molecular Weight311.98 g/mol
Exact Mass309.90
IUPAC Name2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol
SMILESOCCc1cc(CBr)c(F)cc1Br
InChIInChI=1S/C9H9Br2FO/c10-5-7-3-6(1-2-13)8(11)4-9(7)12/h3-4,13H,1-2,5H2
InChIKeySJNOJBQJJMYJNC-UHFFFAOYSA-N
XLogP3.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.98
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol 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-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol?
The IUPAC name of 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol (CID 178075985) is 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol.
What is the SMILES notation for 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol?
The canonical SMILES for 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol is OCCc1cc(CBr)c(F)cc1Br.
What is the InChIKey of 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol?
The InChIKey is SJNOJBQJJMYJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2FO/c10-5-7-3-6(1-2-13)8(11)4-9(7)12/h3-4,13H,1-2,5H2.
What are the key properties of 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol?
2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol has a molecular weight of 311.98 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(bromomethyl)-4-fluorophenyl]ethanol is sourced from PubChem (CID 178075985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).