2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile

C22H18FN3O — CID 70182412

IUPAC2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile
SMILESN#CC(C(=O)c1cc(Cc2ccccc2)c(C#N)cc1F)=C1CCCCN1
InChIInChI=1S/C22H18FN3O/c23-20-12-17(13-24)16(10-15-6-2-1-3-7-15)11-18(20)22(27)19(14-25)21-8-4-5-9-26-21/h1-3,6-7,11-12,26H,4-5,8-10H2
InChIKeyXDUCZRPZBAWEMR-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.02
Rot. Bonds4

About 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile

2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile (PubChem CID 70182412) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile
PubChem CID70182412
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile
SMILESN#CC(C(=O)c1cc(Cc2ccccc2)c(C#N)cc1F)=C1CCCCN1
InChIInChI=1S/C22H18FN3O/c23-20-12-17(13-24)16(10-15-6-2-1-3-7-15)11-18(20)22(27)19(14-25)21-8-4-5-9-26-21/h1-3,6-7,11-12,26H,4-5,8-10H2
InChIKeyXDUCZRPZBAWEMR-UHFFFAOYSA-N
XLogP4.02
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile?
The IUPAC name of 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile (CID 70182412) is 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile?
The canonical SMILES for 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile is N#CC(C(=O)c1cc(Cc2ccccc2)c(C#N)cc1F)=C1CCCCN1.
What is the InChIKey of 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile?
The InChIKey is XDUCZRPZBAWEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c23-20-12-17(13-24)16(10-15-6-2-1-3-7-15)11-18(20)22(27)19(14-25)21-8-4-5-9-26-21/h1-3,6-7,11-12,26H,4-5,8-10H2.
What are the key properties of 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile?
2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile has a molecular weight of 359.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-cyano-2-piperidin-2-ylideneacetyl)-5-fluorobenzonitrile is sourced from PubChem (CID 70182412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).