6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile

C17H14F3N3O4S — CID 67315701

IUPAC6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(S(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O4S/c1-16(2,3)14-8-12(10-4-6-11(7-5-10)23(24)25)13(9-21)15(22-14)28(26,27)17(18,19)20/h4-8H,1-3H3
InChIKeyRTEGKCVCFYXTLK-UHFFFAOYSA-N
MW413.38 g/mol
LogP4.12
Rot. Bonds3

About 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile

6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile (PubChem CID 67315701) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile
PubChem CID67315701
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile
SMILESCC(C)(C)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(S(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O4S/c1-16(2,3)14-8-12(10-4-6-11(7-5-10)23(24)25)13(9-21)15(22-14)28(26,27)17(18,19)20/h4-8H,1-3H3
InChIKeyRTEGKCVCFYXTLK-UHFFFAOYSA-N
XLogP4.12
TPSA113.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile (CID 67315701) is 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile is CC(C)(C)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(S(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile?
The InChIKey is RTEGKCVCFYXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-16(2,3)14-8-12(10-4-6-11(7-5-10)23(24)25)13(9-21)15(22-14)28(26,27)17(18,19)20/h4-8H,1-3H3.
What are the key properties of 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile?
6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile has a molecular weight of 413.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-nitrophenyl)-2-(trifluoromethylsulfonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67315701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).