3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol

C17H18F19NO3 — CID 3023869

IUPAC3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F19NO3/c18-9(19,5-8(40)6-37-7(1-3-38)2-4-39)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h7-8,37-40H,1-6H2
InChIKeyJBGFRUZDRPASBA-UHFFFAOYSA-N
MW645.30 g/mol
LogP5.11
Rot. Bonds15

About 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol

3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol (PubChem CID 3023869) has the molecular formula C17H18F19NO3 and a molecular weight of 645.30 g/mol. Its IUPAC name is 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol.

Molecular Properties

Compound Name3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol
PubChem CID3023869
Molecular FormulaC17H18F19NO3
Molecular Weight645.30 g/mol
Exact Mass645.10
IUPAC Name3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]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)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F19NO3/c18-9(19,5-8(40)6-37-7(1-3-38)2-4-39)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h7-8,37-40H,1-6H2
InChIKeyJBGFRUZDRPASBA-UHFFFAOYSA-N
XLogP5.11
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.30
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol with MolForge

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Related Compounds

1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol
CID 3023873
1-((3-(Dimethylamino)propyl)amino)-4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-(trifluoromethyl)undecan-2-ol
CID 3018416
1,5-Dihydroxypentan-3-yl-(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)azanium iodide
CID 3022246
3-[(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)amino]pentane-1,5-diol
CID 3022247
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecyl)-[4-hydroxy-2-(hydroxymethyl)butyl]azanium iodide
CID 3022248
2-[[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Henicosafluoro-2-hydroxytridecyl)amino]methyl]butane-1,4-diol
CID 3022249
1,5-Dihydroxypentan-3-yl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)azanium iodide
CID 3022250
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
1,5-Dihydroxypentan-3-yl-[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]azanium iodide
CID 3023864
3-[[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]amino]pentane-1,5-diol
CID 3023865
1,4-Dihydroxybutan-2-yl-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]azanium iodide
CID 3023866
2-[[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-Icosafluoro-3-hydroxy-13-(trifluoromethyl)tetradecyl]amino]butane-1,4-diol
CID 3023867

Frequently Asked Questions

What is the IUPAC name of 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol?
The IUPAC name of 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol (CID 3023869) is 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol.
What is the SMILES notation for 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol?
The canonical SMILES for 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]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)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol?
The InChIKey is JBGFRUZDRPASBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F19NO3/c18-9(19,5-8(40)6-37-7(1-3-38)2-4-39)11(21,22)13(25,26)15(29,30)14(27,28)12(23,24)10(20,16(31,32)33)17(34,35)36/h7-8,37-40H,1-6H2.
What are the key properties of 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol?
3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol has a molecular weight of 645.30 g/mol, XLogP of 5.11, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]amino]pentane-1,5-diol is sourced from PubChem (CID 3023869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).