3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile

C14H14F3NO2 — CID 154720215

IUPAC3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile
SMILESN#Cc1cccc([C@@]2(CC(F)(F)F)C[C@H](CO)CO2)c1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-13(5-11(7-19)8-20-13)12-3-1-2-10(4-12)6-18/h1-4,11,19H,5,7-9H2/t11-,13+/m1/s1
InChIKeyQUMKGMJPCLTHIQ-YPMHNXCESA-N
MW285.26 g/mol
LogP2.73
Rot. Bonds3

About 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile

3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile (PubChem CID 154720215) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile
PubChem CID154720215
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile
SMILESN#Cc1cccc([C@@]2(CC(F)(F)F)C[C@H](CO)CO2)c1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-13(5-11(7-19)8-20-13)12-3-1-2-10(4-12)6-18/h1-4,11,19H,5,7-9H2/t11-,13+/m1/s1
InChIKeyQUMKGMJPCLTHIQ-YPMHNXCESA-N
XLogP2.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]benzonitrile
CID 502243
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
(3R-cis)-5-(2,4-difluorophenyl)tetrahydro-5-(iodomethyl)-3-furanmethanol
CID 15238252
5-Ethenyl-2-phenyl-2-(trifluoromethyl)oxolane-3,3-dicarbonitrile
CID 138968738
4-((2S,3S)-4-methylene-3-(trifluoromethyl)tetrahydrofuran-2-yl)benzonitrile
CID 145453107
[(3R,5S)-5-[3-(2-phenylethynyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol
CID 154720007
[(3R,5S)-5-[3-(hydroxymethyl)phenyl]-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol
CID 154720123
[(3R,5S)-5-phenyl-5-(2,2,2-trifluoroethyl)oxolan-3-yl]methanol
CID 154720354
1-(4-Fluorophenyl)-1-(3-hydroxypropyl)-1,3-dihydro-5-isobenzofurancarbonitrile
CID 9835846
[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolan-3-yl]methanol
CID 68832542
[5-(2,4-Difluorophenyl)-5-(iodomethyl)oxolan-3-yl]methanol
CID 73118117
2-[3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
CID 88975720

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile (CID 154720215) is 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile is N#Cc1cccc([C@@]2(CC(F)(F)F)C[C@H](CO)CO2)c1.
What is the InChIKey of 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile?
The InChIKey is QUMKGMJPCLTHIQ-YPMHNXCESA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)9-13(5-11(7-19)8-20-13)12-3-1-2-10(4-12)6-18/h1-4,11,19H,5,7-9H2/t11-,13+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile?
3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile has a molecular weight of 285.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)oxolan-2-yl]benzonitrile is sourced from PubChem (CID 154720215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).