[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol

C21H19F3O2 — CID 154720007

IUPAC[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol
SMILESOC[C@@H]1CO[C@@](CC(F)(F)F)(c2cccc(C#Cc3ccccc3)c2)C1
InChIInChI=1S/C21H19F3O2/c22-21(23,24)15-20(12-18(13-25)14-26-20)19-8-4-7-17(11-19)10-9-16-5-2-1-3-6-16/h1-8,11,18,25H,12-15H2/t18-,20+/m1/s1
InChIKeyVKTWHFOVIHSXOJ-QUCCMNQESA-N
MW360.38 g/mol
LogP4.26
Rot. Bonds3

About [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol

[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol (PubChem CID 154720007) has the molecular formula C21H19F3O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol
PubChem CID154720007
Molecular FormulaC21H19F3O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol
SMILESOC[C@@H]1CO[C@@](CC(F)(F)F)(c2cccc(C#Cc3ccccc3)c2)C1
InChIInChI=1S/C21H19F3O2/c22-21(23,24)15-20(12-18(13-25)14-26-20)19-8-4-7-17(11-19)10-9-16-5-2-1-3-6-16/h1-8,11,18,25H,12-15H2/t18-,20+/m1/s1
InChIKeyVKTWHFOVIHSXOJ-QUCCMNQESA-N
XLogP4.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-trans-(3-(3,5-Bis(trifluoromethyl)benzyloxy)-2-phenylcyclopentyl)methanol
CID 44415444
2,3-Bis-(4-fluorophenyl)-5-hydroxymethyltetrahydrofuran-3-ol
CID 42609841
Phenethyl alcohol, oxydimethylenedi-
CID 116519
(3R-cis)-5-(2,4-difluorophenyl)tetrahydro-5-(iodomethyl)-3-furanmethanol
CID 15238252
2-Furanol, tetrahydro-5,5-diphenyl-
CID 12210031
(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol
CID 11179293
(1R,4S)-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
CID 12982586
Acx53N3fxt
CID 15238250
Posaconazole Impurity 90
CID 15238256
(2R,3R)-3-fluoro-2-phenyl-2-(2-phenylethynyl)oxolane
CID 53242538
(1R,4S,5S)-5-methyl-1,4-bis[3-(trifluoromethyl)phenyl]hept-6-ene-1,4-diol
CID 101269872
1-Cyclohexyl-2,2-difluoro-3-phenylmethoxybut-3-en-1-ol
CID 101850568

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol?
The IUPAC name of [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol (CID 154720007) is [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol?
The canonical SMILES for [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol is OC[C@@H]1CO[C@@](CC(F)(F)F)(c2cccc(C#Cc3ccccc3)c2)C1.
What is the InChIKey of [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol?
The InChIKey is VKTWHFOVIHSXOJ-QUCCMNQESA-N. The full InChI is InChI=1S/C21H19F3O2/c22-21(23,24)15-20(12-18(13-25)14-26-20)19-8-4-7-17(11-19)10-9-16-5-2-1-3-6-16/h1-8,11,18,25H,12-15H2/t18-,20+/m1/s1.
What are the key properties of [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol?
[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol has a molecular weight of 360.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol is sourced from PubChem (CID 154720007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).