(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane

C15H13F3N2O3S — CID 142961712

IUPAC(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane
SMILESCC.N#Cc1cnc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1
InChIInChI=1S/C13H7F3N2O3S.C2H6/c14-13(15,16)22(19,20)21-12-11(6-9(7-17)8-18-12)10-4-2-1-3-5-10;1-2/h1-6,8H;1-2H3
InChIKeyFHAUZFUGUWIWSX-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.87
Rot. Bonds3

About (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane

(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane (PubChem CID 142961712) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane.

Molecular Properties

Compound Name(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane
PubChem CID142961712
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane
SMILESCC.N#Cc1cnc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1
InChIInChI=1S/C13H7F3N2O3S.C2H6/c14-13(15,16)22(19,20)21-12-11(6-9(7-17)8-18-12)10-4-2-1-3-5-10;1-2/h1-6,8H;1-2H3
InChIKeyFHAUZFUGUWIWSX-UHFFFAOYSA-N
XLogP3.87
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553
(4-cyano-2-pyridin-4-ylphenyl) trifluoromethanesulfonate
CID 86657540
(5-methoxy-3-phenyl-1,6-naphthyridin-2-yl) trifluoromethanesulfonate
CID 58524749
(4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 139986386
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
5-hydroxy-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 130091817
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
5-(hydroxymethyl)-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 130091929
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765
2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid
CID 140524257
(6-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475551
4-[5-phenyl-6-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]piperazine-1-carboxylic acid
CID 87276901

Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane?
The IUPAC name of (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane (CID 142961712) is (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane.
What is the SMILES notation for (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane?
The canonical SMILES for (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane is CC.N#Cc1cnc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1.
What is the InChIKey of (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane?
The InChIKey is FHAUZFUGUWIWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3S.C2H6/c14-13(15,16)22(19,20)21-12-11(6-9(7-17)8-18-12)10-4-2-1-3-5-10;1-2/h1-6,8H;1-2H3.
What are the key properties of (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane?
(5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane has a molecular weight of 358.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-phenyl-2-pyridinyl) trifluoromethanesulfonate;ethane is sourced from PubChem (CID 142961712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).