(2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol

C11H11BrF2O3 — CID 502251

IUPAC(2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@H](c2cc(Br)c(F)cc2F)C[C@@H]1O
InChIInChI=1S/C11H11BrF2O3/c12-6-1-5(7(13)2-8(6)14)10-3-9(16)11(4-15)17-10/h1-2,9-11,15-16H,3-4H2/t9-,10-,11+/m0/s1
InChIKeyCYVRADZAOPPRMO-GARJFASQSA-N
MW309.11 g/mol
LogP1.91
Rot. Bonds2

About (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 502251) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID502251
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name(2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@H](c2cc(Br)c(F)cc2F)C[C@@H]1O
InChIInChI=1S/C11H11BrF2O3/c12-6-1-5(7(13)2-8(6)14)10-3-9(16)11(4-15)17-10/h1-2,9-11,15-16H,3-4H2/t9-,10-,11+/m0/s1
InChIKeyCYVRADZAOPPRMO-GARJFASQSA-N
XLogP1.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol (CID 502251) is (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@H](c2cc(Br)c(F)cc2F)C[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is CYVRADZAOPPRMO-GARJFASQSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c12-6-1-5(7(13)2-8(6)14)10-3-9(16)11(4-15)17-10/h1-2,9-11,15-16H,3-4H2/t9-,10-,11+/m0/s1.
What are the key properties of (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 309.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-(5-bromo-2,4-difluorophenyl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 502251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).