(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate

C12H14F3NO3S — CID 86674768

IUPAC(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
SMILESCC1(C)CCc2ccc(OS(=O)(=O)C(F)(F)F)nc2C1
InChIInChI=1S/C12H14F3NO3S/c1-11(2)6-5-8-3-4-10(16-9(8)7-11)19-20(17,18)12(13,14)15/h3-4H,5-7H2,1-2H3
InChIKeyJQULETLRLORONN-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.82
Rot. Bonds2

About (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate

(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate (PubChem CID 86674768) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
PubChem CID86674768
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
SMILESCC1(C)CCc2ccc(OS(=O)(=O)C(F)(F)F)nc2C1
InChIInChI=1S/C12H14F3NO3S/c1-11(2)6-5-8-3-4-10(16-9(8)7-11)19-20(17,18)12(13,14)15/h3-4H,5-7H2,1-2H3
InChIKeyJQULETLRLORONN-UHFFFAOYSA-N
XLogP2.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.82
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 (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate (CID 86674768) is (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate is CC1(C)CCc2ccc(OS(=O)(=O)C(F)(F)F)nc2C1.
What is the InChIKey of (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is JQULETLRLORONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-11(2)6-5-8-3-4-10(16-9(8)7-11)19-20(17,18)12(13,14)15/h3-4H,5-7H2,1-2H3.
What are the key properties of (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate?
(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 309.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86674768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).