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

C21H26F6N2O — CID 88920621

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol
SMILESCCCCCCCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H26F6N2O/c1-2-3-4-5-6-7-11-28-13-17(30)15-12-18(21(25,26)27)29-19-14(15)9-8-10-16(19)20(22,23)24/h8-10,12,17,28,30H,2-7,11,13H2,1H3
InChIKeyWXXZEDMYXFPFHE-UHFFFAOYSA-N
MW436.44 g/mol
LogP6.26
Rot. Bonds10

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

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol (PubChem CID 88920621) has the molecular formula C21H26F6N2O and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol
PubChem CID88920621
Molecular FormulaC21H26F6N2O
Molecular Weight436.44 g/mol
Exact Mass436.19
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol
SMILESCCCCCCCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H26F6N2O/c1-2-3-4-5-6-7-11-28-13-17(30)15-12-18(21(25,26)27)29-19-14(15)9-8-10-16(19)20(22,23)24/h8-10,12,17,28,30H,2-7,11,13H2,1H3
InChIKeyWXXZEDMYXFPFHE-UHFFFAOYSA-N
XLogP6.26
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 56.26
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-(octylamino)ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol (CID 88920621) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol is CCCCCCCCNCC(O)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-(octylamino)ethanol?
The InChIKey is WXXZEDMYXFPFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N2O/c1-2-3-4-5-6-7-11-28-13-17(30)15-12-18(21(25,26)27)29-19-14(15)9-8-10-16(19)20(22,23)24/h8-10,12,17,28,30H,2-7,11,13H2,1H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol has a molecular weight of 436.44 g/mol, XLogP of 6.26, 10 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-(octylamino)ethanol is sourced from PubChem (CID 88920621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).