3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile

C12H15FN2O — CID 43506032

IUPAC3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile
SMILESCC(O)c1ccc(N(C)CCC#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(16)10-4-5-12(11(13)8-10)15(2)7-3-6-14/h4-5,8-9,16H,3,7H2,1-2H3
InChIKeyXPQZBXMHIXFAGC-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.23
Rot. Bonds4

About 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile

3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile (PubChem CID 43506032) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile
PubChem CID43506032
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile
SMILESCC(O)c1ccc(N(C)CCC#N)c(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(16)10-4-5-12(11(13)8-10)15(2)7-3-6-14/h4-5,8-9,16H,3,7H2,1-2H3
InChIKeyXPQZBXMHIXFAGC-UHFFFAOYSA-N
XLogP2.23
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile 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 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
The IUPAC name of 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile (CID 43506032) is 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile is CC(O)c1ccc(N(C)CCC#N)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
The InChIKey is XPQZBXMHIXFAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(16)10-4-5-12(11(13)8-10)15(2)7-3-6-14/h4-5,8-9,16H,3,7H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile?
3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(1-hydroxyethyl)-N-methylanilino]propanenitrile is sourced from PubChem (CID 43506032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).