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

C17H18F6N2O — CID 46232872

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol
SMILESCCCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H18F6N2O/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/h4-6,8,13,24,26H,2-3,7,9H2,1H3
InChIKeyFNAWEZUMHMJQKN-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.70
Rot. Bonds6

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

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol (PubChem CID 46232872) has the molecular formula C17H18F6N2O and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol
PubChem CID46232872
Molecular FormulaC17H18F6N2O
Molecular Weight380.33 g/mol
Exact Mass380.13
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol
SMILESCCCCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H18F6N2O/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/h4-6,8,13,24,26H,2-3,7,9H2,1H3
InChIKeyFNAWEZUMHMJQKN-UHFFFAOYSA-N
XLogP4.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.70
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-(butylamino)ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol (CID 46232872) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol is CCCCNCC(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-(butylamino)ethanol?
The InChIKey is FNAWEZUMHMJQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O/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/h4-6,8,13,24,26H,2-3,7,9H2,1H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(butylamino)ethanol has a molecular weight of 380.33 g/mol, XLogP of 4.70, 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-(butylamino)ethanol is sourced from PubChem (CID 46232872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).