1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate

C21H13Cl2F3N2O4S — CID 158754838

IUPAC1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate
SMILESCC(=O)c1ccnc2cc(Cl)ccc12.O=S(=O)(Oc1ccnc2cc(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C11H8ClNO.C10H5ClF3NO3S/c1-7(14)9-4-5-13-11-6-8(12)2-3-10(9)11;11-6-1-2-7-8(5-6)15-4-3-9(7)18-19(16,17)10(12,13)14/h2-6H,1H3;1-5H
InChIKeyINXYKXUJNVCMOG-UHFFFAOYSA-N
MW517.31 g/mol
LogP6.21
Rot. Bonds3

About 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate

1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate (PubChem CID 158754838) has the molecular formula C21H13Cl2F3N2O4S and a molecular weight of 517.31 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate
PubChem CID158754838
Molecular FormulaC21H13Cl2F3N2O4S
Molecular Weight517.31 g/mol
Exact Mass515.99
IUPAC Name1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate
SMILESCC(=O)c1ccnc2cc(Cl)ccc12.O=S(=O)(Oc1ccnc2cc(Cl)ccc12)C(F)(F)F
InChIInChI=1S/C11H8ClNO.C10H5ClF3NO3S/c1-7(14)9-4-5-13-11-6-8(12)2-3-10(9)11;11-6-1-2-7-8(5-6)15-4-3-9(7)18-19(16,17)10(12,13)14/h2-6H,1H3;1-5H
InChIKeyINXYKXUJNVCMOG-UHFFFAOYSA-N
XLogP6.21
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.31
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
CID 161283144
1-(7-chloroquinolin-4-yl)propan-1-one
CID 139684148
6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate
CID 123916450
3-(7-chloroquinolin-4-yl)oxybenzoic acid
CID 61395609
(7-chloroquinolin-4-yl) N-methyl-N-phenylcarbamate
CID 749790
5-(7-chloroquinolin-4-yl)oxypyridine-3-carboxylic acid
CID 63852058
[1-[tert-butyl(dimethyl)silyl]oxy-6-chloronaphthalen-2-yl] trifluoromethanesulfonate
CID 175822453
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
7-chloro-4-phenoxyquinoline;hydrochloride
CID 86033185
6-(7-chloroquinolin-4-yl)oxynaphthalene-1-carboxylic acid
CID 59590548
[4-chloro-2-(2,3-dimethylbut-2-enyl)phenyl] trifluoromethanesulfonate
CID 101053325
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate?
The IUPAC name of 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate (CID 158754838) is 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate is CC(=O)c1ccnc2cc(Cl)ccc12.O=S(=O)(Oc1ccnc2cc(Cl)ccc12)C(F)(F)F.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate?
The InChIKey is INXYKXUJNVCMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO.C10H5ClF3NO3S/c1-7(14)9-4-5-13-11-6-8(12)2-3-10(9)11;11-6-1-2-7-8(5-6)15-4-3-9(7)18-19(16,17)10(12,13)14/h2-6H,1H3;1-5H.
What are the key properties of 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate?
1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate has a molecular weight of 517.31 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)ethanone;(7-chloroquinolin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158754838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).