2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile

C27H16F3N5 — CID 134811916

IUPAC2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile
SMILESN#CC1(C#N)C(c2cccc(F)c2)NC(c2cccc(F)c2)C(C#N)(C#N)C1c1cccc(F)c1
InChIInChI=1S/C27H16F3N5/c28-20-7-1-4-17(10-20)23-26(13-31,14-32)24(18-5-2-8-21(29)11-18)35-25(27(23,15-33)16-34)19-6-3-9-22(30)12-19/h1-12,23-25,35H
InChIKeyPMMLOPMNXAIRFL-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.34
Rot. Bonds3

About 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile

2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile (PubChem CID 134811916) has the molecular formula C27H16F3N5 and a molecular weight of 467.45 g/mol. Its IUPAC name is 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile.

Molecular Properties

Compound Name2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile
PubChem CID134811916
Molecular FormulaC27H16F3N5
Molecular Weight467.45 g/mol
Exact Mass467.14
IUPAC Name2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile
SMILESN#CC1(C#N)C(c2cccc(F)c2)NC(c2cccc(F)c2)C(C#N)(C#N)C1c1cccc(F)c1
InChIInChI=1S/C27H16F3N5/c28-20-7-1-4-17(10-20)23-26(13-31,14-32)24(18-5-2-8-21(29)11-18)35-25(27(23,15-33)16-34)19-6-3-9-22(30)12-19/h1-12,23-25,35H
InChIKeyPMMLOPMNXAIRFL-UHFFFAOYSA-N
XLogP5.34
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2,2-dicyano-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 91694182
(1R,5S)-2,4-bis(3-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10618184
(4R)-3,3-difluoro-2-(3-fluorophenyl)-4-methylpyrrolidine
CID 66684519
(1'R,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98066405
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
3-fluorobenzonitrile;hydrochloride
CID 140590350
dimethyl (1S,2R,3R,4R,5R)-5-acetyl-1,3-dicyano-2,4-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxylate
CID 50992601
6-acetyl-1,1-dicyano-2-(3-fluorophenyl)-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 4118256
2,6-bis(3-fluorophenyl)piperidin-4-one
CID 91540482
1,3-difluorobenzene;1,4-difluorobenzene
CID 159873588

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile?
The IUPAC name of 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile (CID 134811916) is 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile.
What is the SMILES notation for 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile?
The canonical SMILES for 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile is N#CC1(C#N)C(c2cccc(F)c2)NC(c2cccc(F)c2)C(C#N)(C#N)C1c1cccc(F)c1.
What is the InChIKey of 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile?
The InChIKey is PMMLOPMNXAIRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N5/c28-20-7-1-4-17(10-20)23-26(13-31,14-32)24(18-5-2-8-21(29)11-18)35-25(27(23,15-33)16-34)19-6-3-9-22(30)12-19/h1-12,23-25,35H.
What are the key properties of 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile?
2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile has a molecular weight of 467.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3-fluorophenyl)piperidine-3,3,5,5-tetracarbonitrile is sourced from PubChem (CID 134811916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).