2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile

C13H15FN2O — CID 82837872

IUPAC2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(C#N)Nc2cccc(F)c2)O1
InChIInChI=1S/C13H15FN2O/c1-9-5-6-13(17-9)12(8-15)16-11-4-2-3-10(14)7-11/h2-4,7,9,12-13,16H,5-6H2,1H3
InChIKeyKGSZYYUBZSAETI-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.70
Rot. Bonds3

About 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile

2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile (PubChem CID 82837872) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
PubChem CID82837872
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(C#N)Nc2cccc(F)c2)O1
InChIInChI=1S/C13H15FN2O/c1-9-5-6-13(17-9)12(8-15)16-11-4-2-3-10(14)7-11/h2-4,7,9,12-13,16H,5-6H2,1H3
InChIKeyKGSZYYUBZSAETI-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The IUPAC name of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile (CID 82837872) is 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The canonical SMILES for 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile is CC1CCC(C(C#N)Nc2cccc(F)c2)O1.
What is the InChIKey of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The InChIKey is KGSZYYUBZSAETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-5-6-13(17-9)12(8-15)16-11-4-2-3-10(14)7-11/h2-4,7,9,12-13,16H,5-6H2,1H3.
What are the key properties of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile is sourced from PubChem (CID 82837872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).