2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine

C12H10ClF3N2S — CID 2737663

IUPAC2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine
SMILESNCCSc1cc(C(F)(F)F)nc2c(Cl)cccc12
InChIInChI=1S/C12H10ClF3N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2
InChIKeyIRQZFVIYTYIYIR-UHFFFAOYSA-N
MW306.74 g/mol
LogP3.96
Rot. Bonds3

About 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine

2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine (PubChem CID 2737663) has the molecular formula C12H10ClF3N2S and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine
PubChem CID2737663
Molecular FormulaC12H10ClF3N2S
Molecular Weight306.74 g/mol
Exact Mass306.02
IUPAC Name2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine
SMILESNCCSc1cc(C(F)(F)F)nc2c(Cl)cccc12
InChIInChI=1S/C12H10ClF3N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2
InChIKeyIRQZFVIYTYIYIR-UHFFFAOYSA-N
XLogP3.96
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
The IUPAC name of 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine (CID 2737663) is 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine.
What is the SMILES notation for 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
The canonical SMILES for 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine is NCCSc1cc(C(F)(F)F)nc2c(Cl)cccc12.
What is the InChIKey of 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
The InChIKey is IRQZFVIYTYIYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2S/c13-8-3-1-2-7-9(19-5-4-17)6-10(12(14,15)16)18-11(7)8/h1-3,6H,4-5,17H2.
What are the key properties of 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine has a molecular weight of 306.74 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine is sourced from PubChem (CID 2737663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).