3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile

C13H13FN2O — CID 54997247

IUPAC3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile
SMILESN#CCCN(c1ccc(F)cc1C=O)C1CC1
InChIInChI=1S/C13H13FN2O/c14-11-2-5-13(10(8-11)9-17)16(7-1-6-15)12-3-4-12/h2,5,8-9,12H,1,3-4,7H2
InChIKeyLBWMGRLYFJYAMO-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.52
Rot. Bonds5

About 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile

3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile (PubChem CID 54997247) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile
PubChem CID54997247
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile
SMILESN#CCCN(c1ccc(F)cc1C=O)C1CC1
InChIInChI=1S/C13H13FN2O/c14-11-2-5-13(10(8-11)9-17)16(7-1-6-15)12-3-4-12/h2,5,8-9,12H,1,3-4,7H2
InChIKeyLBWMGRLYFJYAMO-UHFFFAOYSA-N
XLogP2.52
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile?
The IUPAC name of 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile (CID 54997247) is 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile.
What is the SMILES notation for 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile?
The canonical SMILES for 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile is N#CCCN(c1ccc(F)cc1C=O)C1CC1.
What is the InChIKey of 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile?
The InChIKey is LBWMGRLYFJYAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-11-2-5-13(10(8-11)9-17)16(7-1-6-15)12-3-4-12/h2,5,8-9,12H,1,3-4,7H2.
What are the key properties of 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile?
3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile has a molecular weight of 232.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile is sourced from PubChem (CID 54997247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).