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

C17H17F6NO2 — CID 46232979

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol
SMILESCCCCOCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H17F6NO2/c1-2-3-7-26-9-13(25)11-8-14(17(21,22)23)24-15-10(11)5-4-6-12(15)16(18,19)20/h4-6,8,13,25H,2-3,7,9H2,1H3
InChIKeyZBVPAPVVMYMMBS-UHFFFAOYSA-N
MW381.32 g/mol
LogP5.12
Rot. Bonds6

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

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol (PubChem CID 46232979) has the molecular formula C17H17F6NO2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol
PubChem CID46232979
Molecular FormulaC17H17F6NO2
Molecular Weight381.32 g/mol
Exact Mass381.12
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol
SMILESCCCCOCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H17F6NO2/c1-2-3-7-26-9-13(25)11-8-14(17(21,22)23)24-15-10(11)5-4-6-12(15)16(18,19)20/h4-6,8,13,25H,2-3,7,9H2,1H3
InChIKeyZBVPAPVVMYMMBS-UHFFFAOYSA-N
XLogP5.12
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.12
H-Bond Donors ≤ 51
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-butoxyethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol (CID 46232979) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol is CCCCOCC(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-butoxyethanol?
The InChIKey is ZBVPAPVVMYMMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO2/c1-2-3-7-26-9-13(25)11-8-14(17(21,22)23)24-15-10(11)5-4-6-12(15)16(18,19)20/h4-6,8,13,25H,2-3,7,9H2,1H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol has a molecular weight of 381.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 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-butoxyethanol is sourced from PubChem (CID 46232979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).