3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile

C13H14FNO2 — CID 79130139

IUPAC3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile
SMILESCC(O)(c1cccc(F)c1)C1(C#N)CCOC1
InChIInChI=1S/C13H14FNO2/c1-12(16,10-3-2-4-11(14)7-10)13(8-15)5-6-17-9-13/h2-4,7,16H,5-6,9H2,1H3
InChIKeyWYMFQOQPSSZMBZ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.96
Rot. Bonds2

About 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile

3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile (PubChem CID 79130139) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile
PubChem CID79130139
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile
SMILESCC(O)(c1cccc(F)c1)C1(C#N)CCOC1
InChIInChI=1S/C13H14FNO2/c1-12(16,10-3-2-4-11(14)7-10)13(8-15)5-6-17-9-13/h2-4,7,16H,5-6,9H2,1H3
InChIKeyWYMFQOQPSSZMBZ-UHFFFAOYSA-N
XLogP1.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile (CID 79130139) is 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile is CC(O)(c1cccc(F)c1)C1(C#N)CCOC1.
What is the InChIKey of 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile?
The InChIKey is WYMFQOQPSSZMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-12(16,10-3-2-4-11(14)7-10)13(8-15)5-6-17-9-13/h2-4,7,16H,5-6,9H2,1H3.
What are the key properties of 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile?
3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile has a molecular weight of 235.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)-1-hydroxyethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 79130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).