3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol

C17H10F13NO — CID 164668175

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C17H10F13NO/c18-12(19,7-11(32)9-3-4-10-8(6-9)2-1-5-31-10)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-6,11,32H,7H2
InChIKeyPPXWJCAPVMOARM-UHFFFAOYSA-N
MW491.25 g/mol
LogP6.40
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol (PubChem CID 164668175) has the molecular formula C17H10F13NO and a molecular weight of 491.25 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol
PubChem CID164668175
Molecular FormulaC17H10F13NO
Molecular Weight491.25 g/mol
Exact Mass491.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ncccc2c1
InChIInChI=1S/C17H10F13NO/c18-12(19,7-11(32)9-3-4-10-8(6-9)2-1-5-31-10)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-6,11,32H,7H2
InChIKeyPPXWJCAPVMOARM-UHFFFAOYSA-N
XLogP6.40
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.25
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol with MolForge

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Related Compounds

6-Hydroxymethylquinoline
CID 1514385
4-(Hydroxymethyl)quinoline
CID 80479
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(propylamino)ethanol
CID 432290
Isoquinolin-1-yl(phenyl)methanol
CID 2789853
(Quinolin-3-yl)methanol
CID 12662983
Phenyl-[2-(trifluoromethyl)quinolin-4-yl]methanol
CID 18511481
1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-2-(dipropylamino)ethanol
CID 432292
4-Hydroxy-4-quinolin-3-yl-cyclohexa-2,5-dienone
CID 482710
2-(4-(Ethyl(pyridin-2-ylmethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11632271
2-(4-(Ethyl(pyridin-4-ylmethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11696530
2-[4-[Butyl(pyridine-2-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 16049407
2-{4-[Butyl(pyridin-4-ylmethyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 16049475

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol (CID 164668175) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol is OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ncccc2c1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol?
The InChIKey is PPXWJCAPVMOARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F13NO/c18-12(19,7-11(32)9-3-4-10-8(6-9)2-1-5-31-10)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-6,11,32H,7H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol has a molecular weight of 491.25 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-quinolin-6-yloctan-1-ol is sourced from PubChem (CID 164668175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).