2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol

C12H18F3NO — CID 70837508

IUPAC2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol
SMILESCC1=CCC2CCCN(C(O)C(F)(F)F)C2C1
InChIInChI=1S/C12H18F3NO/c1-8-4-5-9-3-2-6-16(10(9)7-8)11(17)12(13,14)15/h4,9-11,17H,2-3,5-7H2,1H3
InChIKeyRJZBSMXWCQYNKE-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.69
Rot. Bonds1

About 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol

2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol (PubChem CID 70837508) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol
PubChem CID70837508
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol
SMILESCC1=CCC2CCCN(C(O)C(F)(F)F)C2C1
InChIInChI=1S/C12H18F3NO/c1-8-4-5-9-3-2-6-16(10(9)7-8)11(17)12(13,14)15/h4,9-11,17H,2-3,5-7H2,1H3
InChIKeyRJZBSMXWCQYNKE-UHFFFAOYSA-N
XLogP2.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol (CID 70837508) is 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol is CC1=CCC2CCCN(C(O)C(F)(F)F)C2C1.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol?
The InChIKey is RJZBSMXWCQYNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-8-4-5-9-3-2-6-16(10(9)7-8)11(17)12(13,14)15/h4,9-11,17H,2-3,5-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol?
2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol has a molecular weight of 249.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-1-yl)ethanol is sourced from PubChem (CID 70837508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).