(6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate

C17H7ClF4N2O3S — CID 86683051

IUPAC(6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate
SMILESN#Cc1c(OS(=O)(=O)C(F)(F)F)nc2c(F)cc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C17H7ClF4N2O3S/c18-10-6-11-14(9-4-2-1-3-5-9)12(8-23)16(24-15(11)13(19)7-10)27-28(25,26)17(20,21)22/h1-7H
InChIKeyIQOCYOSLAWDCPW-UHFFFAOYSA-N
MW430.77 g/mol
LogP4.79
Rot. Bonds3

About (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate

(6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 86683051) has the molecular formula C17H7ClF4N2O3S and a molecular weight of 430.77 g/mol. Its IUPAC name is (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate
PubChem CID86683051
Molecular FormulaC17H7ClF4N2O3S
Molecular Weight430.77 g/mol
Exact Mass429.98
IUPAC Name(6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate
SMILESN#Cc1c(OS(=O)(=O)C(F)(F)F)nc2c(F)cc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C17H7ClF4N2O3S/c18-10-6-11-14(9-4-2-1-3-5-9)12(8-23)16(24-15(11)13(19)7-10)27-28(25,26)17(20,21)22/h1-7H
InChIKeyIQOCYOSLAWDCPW-UHFFFAOYSA-N
XLogP4.79
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate (CID 86683051) is (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate is N#Cc1c(OS(=O)(=O)C(F)(F)F)nc2c(F)cc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is IQOCYOSLAWDCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7ClF4N2O3S/c18-10-6-11-14(9-4-2-1-3-5-9)12(8-23)16(24-15(11)13(19)7-10)27-28(25,26)17(20,21)22/h1-7H.
What are the key properties of (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate?
(6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 430.77 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-cyano-8-fluoro-4-phenylquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86683051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).