(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate

C11H7BrF3NO3S — CID 86691979

IUPAC(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate
SMILESCc1cc2ncccc2c(Br)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H7BrF3NO3S/c1-6-5-8-7(3-2-4-16-8)9(12)10(6)19-20(17,18)11(13,14)15/h2-5H,1H3
InChIKeyWBDNCZLFBHRYBS-UHFFFAOYSA-N
MW370.15 g/mol
LogP3.53
Rot. Bonds2

About (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate

(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate (PubChem CID 86691979) has the molecular formula C11H7BrF3NO3S and a molecular weight of 370.15 g/mol. Its IUPAC name is (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate
PubChem CID86691979
Molecular FormulaC11H7BrF3NO3S
Molecular Weight370.15 g/mol
Exact Mass368.93
IUPAC Name(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate
SMILESCc1cc2ncccc2c(Br)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H7BrF3NO3S/c1-6-5-8-7(3-2-4-16-8)9(12)10(6)19-20(17,18)11(13,14)15/h2-5H,1H3
InChIKeyWBDNCZLFBHRYBS-UHFFFAOYSA-N
XLogP3.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.53
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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Related Compounds

(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
(2,5-dimethylnaphthalen-1-yl) trifluoromethanesulfonate
CID 135045416
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368
[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]quinolin-7-yl] trifluoromethanesulfonate
CID 171792185
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
5-fluoro-6,7-dimethylquinoline
CID 143662971
ethane;methyl trifluoromethanesulfonate;quinoline
CID 91453882
6-amino-5-bromoquinoline-7-carboxamide
CID 171645225
7-(trifluoromethyl)quinoline-5-carboxylic acid
CID 617812
(4-bromo-3,5-dimethylphenyl)-quinolin-5-ylmethanone
CID 114329586
1-quinolin-6-ylethenyl trifluoromethanesulfonate
CID 86683105
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111

Frequently Asked Questions

What is the IUPAC name of (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate (CID 86691979) is (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate is Cc1cc2ncccc2c(Br)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate?
The InChIKey is WBDNCZLFBHRYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO3S/c1-6-5-8-7(3-2-4-16-8)9(12)10(6)19-20(17,18)11(13,14)15/h2-5H,1H3.
What are the key properties of (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate?
(5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate has a molecular weight of 370.15 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-methylquinolin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86691979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).