(2S)-2-(3-bromo-4-fluorophenyl)oxirane

C8H6BrFO — CID 83128240

IUPAC(2S)-2-(3-bromo-4-fluorophenyl)oxirane
SMILESFc1ccc([C@H]2CO2)cc1Br
InChIInChI=1S/C8H6BrFO/c9-6-3-5(8-4-11-8)1-2-7(6)10/h1-3,8H,4H2/t8-/m1/s1
InChIKeyKGZGYLSAJXQGND-MRVPVSSYSA-N
MW217.04 g/mol
LogP2.66
Rot. Bonds1

About (2S)-2-(3-bromo-4-fluorophenyl)oxirane

(2S)-2-(3-bromo-4-fluorophenyl)oxirane (PubChem CID 83128240) has the molecular formula C8H6BrFO and a molecular weight of 217.04 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-fluorophenyl)oxirane.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-fluorophenyl)oxirane
PubChem CID83128240
Molecular FormulaC8H6BrFO
Molecular Weight217.04 g/mol
Exact Mass215.96
IUPAC Name(2S)-2-(3-bromo-4-fluorophenyl)oxirane
SMILESFc1ccc([C@H]2CO2)cc1Br
InChIInChI=1S/C8H6BrFO/c9-6-3-5(8-4-11-8)1-2-7(6)10/h1-3,8H,4H2/t8-/m1/s1
InChIKeyKGZGYLSAJXQGND-MRVPVSSYSA-N
XLogP2.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.04
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-fluorophenyl)oxirane?
The IUPAC name of (2S)-2-(3-bromo-4-fluorophenyl)oxirane (CID 83128240) is (2S)-2-(3-bromo-4-fluorophenyl)oxirane.
What is the SMILES notation for (2S)-2-(3-bromo-4-fluorophenyl)oxirane?
The canonical SMILES for (2S)-2-(3-bromo-4-fluorophenyl)oxirane is Fc1ccc([C@H]2CO2)cc1Br.
What is the InChIKey of (2S)-2-(3-bromo-4-fluorophenyl)oxirane?
The InChIKey is KGZGYLSAJXQGND-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H6BrFO/c9-6-3-5(8-4-11-8)1-2-7(6)10/h1-3,8H,4H2/t8-/m1/s1.
What are the key properties of (2S)-2-(3-bromo-4-fluorophenyl)oxirane?
(2S)-2-(3-bromo-4-fluorophenyl)oxirane has a molecular weight of 217.04 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-fluorophenyl)oxirane is sourced from PubChem (CID 83128240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).