3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile

C13H12F3NO2S — CID 79136188

IUPAC3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile
SMILESN#CC1(C(O)c2ccc(SC(F)(F)F)cc2)CCOC1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)20-10-3-1-9(2-4-10)11(18)12(7-17)5-6-19-8-12/h1-4,11,18H,5-6,8H2
InChIKeyQFOXFXFXEKZKCR-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.26
Rot. Bonds3

About 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile

3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile (PubChem CID 79136188) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile
PubChem CID79136188
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile
SMILESN#CC1(C(O)c2ccc(SC(F)(F)F)cc2)CCOC1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)20-10-3-1-9(2-4-10)11(18)12(7-17)5-6-19-8-12/h1-4,11,18H,5-6,8H2
InChIKeyQFOXFXFXEKZKCR-UHFFFAOYSA-N
XLogP3.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile (CID 79136188) is 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile is N#CC1(C(O)c2ccc(SC(F)(F)F)cc2)CCOC1.
What is the InChIKey of 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile?
The InChIKey is QFOXFXFXEKZKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c14-13(15,16)20-10-3-1-9(2-4-10)11(18)12(7-17)5-6-19-8-12/h1-4,11,18H,5-6,8H2.
What are the key properties of 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile?
3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile has a molecular weight of 303.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]oxolane-3-carbonitrile is sourced from PubChem (CID 79136188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).