1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol

C21H18F6N2O — CID 46233016

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol
SMILESOC(CNCCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H18F6N2O/c22-20(23,24)16-8-4-7-14-15(11-18(21(25,26)27)29-19(14)16)17(30)12-28-10-9-13-5-2-1-3-6-13/h1-8,11,17,28,30H,9-10,12H2
InChIKeyHVQUFOSYNSVFOW-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.14
Rot. Bonds6

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol (PubChem CID 46233016) has the molecular formula C21H18F6N2O and a molecular weight of 428.38 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol
PubChem CID46233016
Molecular FormulaC21H18F6N2O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol
SMILESOC(CNCCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H18F6N2O/c22-20(23,24)16-8-4-7-14-15(11-18(21(25,26)27)29-19(14)16)17(30)12-28-10-9-13-5-2-1-3-6-13/h1-8,11,17,28,30H,9-10,12H2
InChIKeyHVQUFOSYNSVFOW-UHFFFAOYSA-N
XLogP5.14
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol (CID 46233016) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol is OC(CNCCc1ccccc1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol?
The InChIKey is HVQUFOSYNSVFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O/c22-20(23,24)16-8-4-7-14-15(11-18(21(25,26)27)29-19(14)16)17(30)12-28-10-9-13-5-2-1-3-6-13/h1-8,11,17,28,30H,9-10,12H2.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol has a molecular weight of 428.38 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(2-phenylethylamino)ethanol is sourced from PubChem (CID 46233016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).