2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium

C12H11BrF3N2S+ — CID 7016250

IUPAC2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
SMILES[NH3+]CCSc1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C12H10BrF3N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2/p+1
InChIKeyODRCXBVIZHXSQF-UHFFFAOYSA-O
MW352.20 g/mol
LogP3.35
Rot. Bonds3

About 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium

2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium (PubChem CID 7016250) has the molecular formula C12H11BrF3N2S+ and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium.

Molecular Properties

Compound Name2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
PubChem CID7016250
Molecular FormulaC12H11BrF3N2S+
Molecular Weight352.20 g/mol
Exact Mass350.98
IUPAC Name2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
SMILES[NH3+]CCSc1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C12H10BrF3N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2/p+1
InChIKeyODRCXBVIZHXSQF-UHFFFAOYSA-O
XLogP3.35
TPSA40.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
The IUPAC name of 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium (CID 7016250) is 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium.
What is the SMILES notation for 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
The canonical SMILES for 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium is [NH3+]CCSc1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
The InChIKey is ODRCXBVIZHXSQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10BrF3N2S/c13-7-1-2-9-8(5-7)10(19-4-3-17)6-11(18-9)12(14,15)16/h1-2,5-6H,3-4,17H2/p+1.
What are the key properties of 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium?
2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium has a molecular weight of 352.20 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium is sourced from PubChem (CID 7016250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).