2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine

C13H10F6N2S — CID 2737658

IUPAC2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine
SMILESNCCSc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H10F6N2S/c14-12(15,16)7-1-2-9-8(5-7)10(22-4-3-20)6-11(21-9)13(17,18)19/h1-2,5-6H,3-4,20H2
InChIKeyFDPWAZZMGNKDCZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.32
Rot. Bonds3

About 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine

2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine (PubChem CID 2737658) has the molecular formula C13H10F6N2S and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine
PubChem CID2737658
Molecular FormulaC13H10F6N2S
Molecular Weight340.29 g/mol
Exact Mass340.05
IUPAC Name2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine
SMILESNCCSc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H10F6N2S/c14-12(15,16)7-1-2-9-8(5-7)10(22-4-3-20)6-11(21-9)13(17,18)19/h1-2,5-6H,3-4,20H2
InChIKeyFDPWAZZMGNKDCZ-UHFFFAOYSA-N
XLogP4.32
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
The IUPAC name of 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine (CID 2737658) is 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine.
What is the SMILES notation for 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
The canonical SMILES for 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine is NCCSc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
The InChIKey is FDPWAZZMGNKDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2S/c14-12(15,16)7-1-2-9-8(5-7)10(22-4-3-20)6-11(21-9)13(17,18)19/h1-2,5-6H,3-4,20H2.
What are the key properties of 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine?
2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine has a molecular weight of 340.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(trifluoromethyl)quinolin-4-yl]sulfanylethanamine is sourced from PubChem (CID 2737658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).