3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol

C16H18F17NO3 — CID 3022251

IUPAC3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol
SMILESOCCC(CCO)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F17NO3/c17-9(18,5-8(37)6-34-7(1-3-35)2-4-36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8,34-37H,1-6H2
InChIKeyJFYMEYNQCZNIPV-UHFFFAOYSA-N
MW595.29 g/mol
LogP4.47
Rot. Bonds15

About 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol

3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol (PubChem CID 3022251) has the molecular formula C16H18F17NO3 and a molecular weight of 595.29 g/mol. Its IUPAC name is 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol.

Molecular Properties

Compound Name3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol
PubChem CID3022251
Molecular FormulaC16H18F17NO3
Molecular Weight595.29 g/mol
Exact Mass595.10
IUPAC Name3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol
SMILESOCCC(CCO)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F17NO3/c17-9(18,5-8(37)6-34-7(1-3-35)2-4-36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8,34-37H,1-6H2
InChIKeyJFYMEYNQCZNIPV-UHFFFAOYSA-N
XLogP4.47
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.29
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((3-(Dimethylamino)propyl)amino)-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-pentacosafluoropentadecan-2-ol
CID 3023870
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecan-2-ol
CID 3023871
(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 70688117
1-[[3-(Dimethylamino)propyl]amino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-OL
CID 3023872
1-[(Butan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-ol
CID 138396357
11,11-Difluoro-2-(methylamino)octadecane-3,5-diol
CID 71544621
1,1-Difluoro-2-(methylamino)octadecane-3,5-diol
CID 89478631
(2S,3S,5S)-9,9-difluoro-2-(methylamino)octadecane-3,5-diol
CID 89480311
(3S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 117644545
(2S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 117644547
6,6,7,7,8,8,9,9-Octafluoro-1-(methylamino)hexadecan-2-ol
CID 121403474
1,11-Difluoro-2-(methylamino)octadecane-3,5-diol
CID 139467400

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol?
The IUPAC name of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol (CID 3022251) is 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol.
What is the SMILES notation for 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol?
The canonical SMILES for 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol is OCCC(CCO)NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol?
The InChIKey is JFYMEYNQCZNIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F17NO3/c17-9(18,5-8(37)6-34-7(1-3-35)2-4-36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7-8,34-37H,1-6H2.
What are the key properties of 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol?
3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol has a molecular weight of 595.29 g/mol, XLogP of 4.47, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]pentane-1,5-diol is sourced from PubChem (CID 3022251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).