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

C18H18F21NO3 — CID 3022249

IUPAC2-[[(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
SMILESOCCC(CO)CNCC(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H18F21NO3/c19-9(20,3-8(43)5-40-4-7(6-42)1-2-41)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h7-8,40-43H,1-6H2
InChIKeyVTBMWIOGWZLCET-UHFFFAOYSA-N
MW695.30 g/mol
LogP5.60
Rot. Bonds17

About 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

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 (PubChem CID 3022249) has the molecular formula C18H18F21NO3 and a molecular weight of 695.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID3022249
Molecular FormulaC18H18F21NO3
Molecular Weight695.30 g/mol
Exact Mass695.10
IUPAC Name2-[[(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
SMILESOCCC(CO)CNCC(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H18F21NO3/c19-9(20,3-8(43)5-40-4-7(6-42)1-2-41)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h7-8,40-43H,1-6H2
InChIKeyVTBMWIOGWZLCET-UHFFFAOYSA-N
XLogP5.60
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.30
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6,6,7,7,8,8,9,9-Octafluoro-1-(methylamino)hexadecan-2-ol
CID 121403474
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
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
1,5-Dihydroxypentan-3-yl-[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl]azanium iodide
CID 3023868
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCC(CO)CNCC(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)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VTBMWIOGWZLCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F21NO3/c19-9(20,3-8(43)5-40-4-7(6-42)1-2-41)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h7-8,40-43H,1-6H2.
What are the key properties of 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?
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 has a molecular weight of 695.30 g/mol, XLogP of 5.60, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3022249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).