(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol

C12H11F5O3 — CID 502242

IUPAC(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](c2cc(C(F)(F)F)c(F)cc2F)C[C@@H]1O
InChIInChI=1S/C12H11F5O3/c13-7-2-8(14)6(12(15,16)17)1-5(7)10-3-9(19)11(4-18)20-10/h1-2,9-11,18-19H,3-4H2/t9-,10+,11+/m0/s1
InChIKeyXKWFGABVBAMTQC-HBNTYKKESA-N
MW298.21 g/mol
LogP2.17
Rot. Bonds2

About (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 502242) has the molecular formula C12H11F5O3 and a molecular weight of 298.21 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID502242
Molecular FormulaC12H11F5O3
Molecular Weight298.21 g/mol
Exact Mass298.06
IUPAC Name(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](c2cc(C(F)(F)F)c(F)cc2F)C[C@@H]1O
InChIInChI=1S/C12H11F5O3/c13-7-2-8(14)6(12(15,16)17)1-5(7)10-3-9(19)11(4-18)20-10/h1-2,9-11,18-19H,3-4H2/t9-,10+,11+/m0/s1
InChIKeyXKWFGABVBAMTQC-HBNTYKKESA-N
XLogP2.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
2,3-Bis-(4-fluorophenyl)-5-hydroxymethyltetrahydrofuran-3-ol
CID 42609841
1-(2-Deoxyribofuranosyl)-2,4-difluoro-5-methyl-benzene-5'monophosphate
CID 46937086
Phenyl C-2'-deoxyribosyl nucleoside
CID 125255
2,4-Difluoro-5-[(2-hydroxyethoxy)methyl]toluene
CID 485341
2,4-Difluoro-5-[(1,3-dihydroxy-2-propoxy)methyl]toluene
CID 485345
2-[(2,4-Difluorophenyl)methoxy]propane-1,3-diol
CID 485346
2-[(2,4-Difluoro-5-iodo-phenyl)methoxy]propane-1,3-diol
CID 485347
1,4-Anhydro-2-deoxy-1-C-(2,4-difluorophenyl)-D-erythro-pentitol, (1R)-
CID 502234
(2R,3S,5R)-5-(2,4-difluoro-5-methyl-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502235
(2R,3S,5R)-2-(hydroxymethyl)-5-(2,4,5-trifluorophenyl)tetrahydrofuran-3-ol
CID 502236
(2R,3S,5R)-5-(5-chloro-2,4-difluoro-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502237

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol (CID 502242) is (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1O[C@@H](c2cc(C(F)(F)F)c(F)cc2F)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is XKWFGABVBAMTQC-HBNTYKKESA-N. The full InChI is InChI=1S/C12H11F5O3/c13-7-2-8(14)6(12(15,16)17)1-5(7)10-3-9(19)11(4-18)20-10/h1-2,9-11,18-19H,3-4H2/t9-,10+,11+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 298.21 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2,4-difluoro-5-(trifluoromethyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 502242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).