(8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

C12H7F4NO3S — CID 156859127

IUPAC(8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESN#Cc1cc(F)cc2c1C(OS(=O)(=O)C(F)(F)F)=CCC2
InChIInChI=1S/C12H7F4NO3S/c13-9-4-7-2-1-3-10(11(7)8(5-9)6-17)20-21(18,19)12(14,15)16/h3-5H,1-2H2
InChIKeyFWNGAMDARKPKEV-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.85
Rot. Bonds2

About (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

(8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 156859127) has the molecular formula C12H7F4NO3S and a molecular weight of 321.25 g/mol. Its IUPAC name is (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID156859127
Molecular FormulaC12H7F4NO3S
Molecular Weight321.25 g/mol
Exact Mass321.01
IUPAC Name(8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESN#Cc1cc(F)cc2c1C(OS(=O)(=O)C(F)(F)F)=CCC2
InChIInChI=1S/C12H7F4NO3S/c13-9-4-7-2-1-3-10(11(7)8(5-9)6-17)20-21(18,19)12(14,15)16/h3-5H,1-2H2
InChIKeyFWNGAMDARKPKEV-UHFFFAOYSA-N
XLogP2.85
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (CID 156859127) is (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is N#Cc1cc(F)cc2c1C(OS(=O)(=O)C(F)(F)F)=CCC2.
What is the InChIKey of (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is FWNGAMDARKPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO3S/c13-9-4-7-2-1-3-10(11(7)8(5-9)6-17)20-21(18,19)12(14,15)16/h3-5H,1-2H2.
What are the key properties of (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
(8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 321.25 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-cyano-6-fluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 156859127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).