1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol

C13H16F13NO3 — CID 88644398

IUPAC1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol
SMILESOCCN(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F13NO3/c14-8(15,5-7(30)6-27(1-3-28)2-4-29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7,28-30H,1-6H2
InChIKeyRCJVSRVBUMXCHJ-UHFFFAOYSA-N
MW481.25 g/mol
LogP2.76
Rot. Bonds12

About 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol

1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol (PubChem CID 88644398) has the molecular formula C13H16F13NO3 and a molecular weight of 481.25 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol
PubChem CID88644398
Molecular FormulaC13H16F13NO3
Molecular Weight481.25 g/mol
Exact Mass481.09
IUPAC Name1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol
SMILESOCCN(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16F13NO3/c14-8(15,5-7(30)6-27(1-3-28)2-4-29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7,28-30H,1-6H2
InChIKeyRCJVSRVBUMXCHJ-UHFFFAOYSA-N
XLogP2.76
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.25
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11488061
alpha-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-1-aziridineethanol
CID 11971315
2-(Perfluorooctyl)-2-hydroxy-N,N-Diethyl-N-methylethanaminium iodide
CID 13507557
Bis(2-hydroxyethyl)methyl(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoro-2-hydroxypentadecyl)ammonium iodide
CID 21149711
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecan-1-yl)(bis(2-hydroxyethyl))methylammonium iodide
CID 21149713
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl)bis(2-hydroxyethyl)methylammonium iodide
CID 21149715
Bis(2-hydroxyethyl)methyl[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]ammonium iodide
CID 21149800
[Bis(2-hydroxyethyl)][2-hydroxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-12-(trifluoromethyl)tridecan-1-yl]methylammonium iodide
CID 21149802
(4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl)bis(2-hydroxyethyl)methylammonium iodide
CID 21149804
1-[Bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,6-heptafluorohexan-2-OL
CID 71348184
1-(Dimethylamino)-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-ol
CID 138396345

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol (CID 88644398) is 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol is OCCN(CCO)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol?
The InChIKey is RCJVSRVBUMXCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F13NO3/c14-8(15,5-7(30)6-27(1-3-28)2-4-29)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7,28-30H,1-6H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol?
1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol has a molecular weight of 481.25 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-2-ol is sourced from PubChem (CID 88644398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).