(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane

C10H10BrFO2 — CID 97180097

IUPAC(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane
SMILESFc1cc(Br)ccc1COC[C@@H]1CO1
InChIInChI=1S/C10H10BrFO2/c11-8-2-1-7(10(12)3-8)4-13-5-9-6-14-9/h1-3,9H,4-6H2/t9-/m1/s1
InChIKeyVRQPQLJRSUKLGZ-SECBINFHSA-N
MW261.09 g/mol
LogP2.50
Rot. Bonds4

About (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane

(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane (PubChem CID 97180097) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane
PubChem CID97180097
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane
SMILESFc1cc(Br)ccc1COC[C@@H]1CO1
InChIInChI=1S/C10H10BrFO2/c11-8-2-1-7(10(12)3-8)4-13-5-9-6-14-9/h1-3,9H,4-6H2/t9-/m1/s1
InChIKeyVRQPQLJRSUKLGZ-SECBINFHSA-N
XLogP2.50
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane (CID 97180097) is (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane is Fc1cc(Br)ccc1COC[C@@H]1CO1.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane?
The InChIKey is VRQPQLJRSUKLGZ-SECBINFHSA-N. The full InChI is InChI=1S/C10H10BrFO2/c11-8-2-1-7(10(12)3-8)4-13-5-9-6-14-9/h1-3,9H,4-6H2/t9-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane?
(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane has a molecular weight of 261.09 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane is sourced from PubChem (CID 97180097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).