1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine

C17H16F9NO2S — CID 129231107

IUPAC1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1=CCCN(Cc2ccccc2)C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F9NO2S/c18-14(19,16(22,23)24)15(20,21)17(25,26)30(28,29)11-13-7-4-8-27(10-13)9-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2
InChIKeySJPDEAWJVAYTGP-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.66
Rot. Bonds7

About 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine

1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine (PubChem CID 129231107) has the molecular formula C17H16F9NO2S and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine
PubChem CID129231107
Molecular FormulaC17H16F9NO2S
Molecular Weight469.37 g/mol
Exact Mass469.08
IUPAC Name1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(CC1=CCCN(Cc2ccccc2)C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F9NO2S/c18-14(19,16(22,23)24)15(20,21)17(25,26)30(28,29)11-13-7-4-8-27(10-13)9-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2
InChIKeySJPDEAWJVAYTGP-UHFFFAOYSA-N
XLogP4.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine 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 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine (CID 129231107) is 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(CC1=CCCN(Cc2ccccc2)C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is SJPDEAWJVAYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F9NO2S/c18-14(19,16(22,23)24)15(20,21)17(25,26)30(28,29)11-13-7-4-8-27(10-13)9-12-5-2-1-3-6-12/h1-3,5-7H,4,8-11H2.
What are the key properties of 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine?
1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 469.37 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 129231107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).