1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol

C17H14F6N2O — CID 155566747

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol
SMILESC#CCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H14F6N2O/c1-2-3-7-24-9-13(26)11-8-14(17(21,22)23)25-15-10(11)5-4-6-12(15)16(18,19)20/h1,4-6,8,13,24,26H,3,7,9H2
InChIKeyCFTZFZZCBQRJQD-UHFFFAOYSA-N
MW376.30 g/mol
LogP3.92
Rot. Bonds5

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol (PubChem CID 155566747) has the molecular formula C17H14F6N2O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol
PubChem CID155566747
Molecular FormulaC17H14F6N2O
Molecular Weight376.30 g/mol
Exact Mass376.10
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol
SMILESC#CCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H14F6N2O/c1-2-3-7-24-9-13(26)11-8-14(17(21,22)23)25-15-10(11)5-4-6-12(15)16(18,19)20/h1,4-6,8,13,24,26H,3,7,9H2
InChIKeyCFTZFZZCBQRJQD-UHFFFAOYSA-N
XLogP3.92
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(but-3-ynylamino)ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol (CID 155566747) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol is C#CCCNCC(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-(but-3-ynylamino)ethanol?
The InChIKey is CFTZFZZCBQRJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O/c1-2-3-7-24-9-13(26)11-8-14(17(21,22)23)25-15-10(11)5-4-6-12(15)16(18,19)20/h1,4-6,8,13,24,26H,3,7,9H2.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol has a molecular weight of 376.30 g/mol, XLogP of 3.92, 5 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-(but-3-ynylamino)ethanol is sourced from PubChem (CID 155566747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).