4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile

C13H15FN2O — CID 78947659

IUPAC4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)C1CCOC1
InChIInChI=1S/C13H15FN2O/c1-16(12-4-5-17-9-12)8-11-6-10(7-15)2-3-13(11)14/h2-3,6,12H,4-5,8-9H2,1H3
InChIKeyKSQHEGPUXZUPJB-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.92
Rot. Bonds3

About 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile

4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile (PubChem CID 78947659) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile
PubChem CID78947659
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)C1CCOC1
InChIInChI=1S/C13H15FN2O/c1-16(12-4-5-17-9-12)8-11-6-10(7-15)2-3-13(11)14/h2-3,6,12H,4-5,8-9H2,1H3
InChIKeyKSQHEGPUXZUPJB-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile (CID 78947659) is 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile is CN(Cc1cc(C#N)ccc1F)C1CCOC1.
What is the InChIKey of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile?
The InChIKey is KSQHEGPUXZUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-16(12-4-5-17-9-12)8-11-6-10(7-15)2-3-13(11)14/h2-3,6,12H,4-5,8-9H2,1H3.
What are the key properties of 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 78947659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).