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

C19H18F23NO3 — CID 3023867

About 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

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 (PubChem CID 3023867) has the molecular formula C19H18F23NO3 and a molecular weight of 745.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3023867
• Molecular Formula: C19H18F23NO3
• Molecular Weight: 745.31 g/mol
• Exact Mass: 745.09
• IUPAC Name: 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
• SMILES: OCCC(CO)NCCC(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)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H18F23NO3/c20-9(21,5-8(46)1-3-43-7(6-45)2-4-44)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h7-8,43-46H,1-6H2
• InChIKey: WYZYMKLYWLKNHA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 72.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.31
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is OCCC(CO)NCCC(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)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is WYZYMKLYWLKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F23NO3/c20-9(21,5-8(46)1-3-43-7(6-45)2-4-44)11(23,24)13(27,28)15(31,32)17(35,36)16(33,34)14(29,30)12(25,26)10(22,18(37,38)39)19(40,41)42/h7-8,43-46H,1-6H2.

What are the key properties of 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?

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 has a molecular weight of 745.31 g/mol, XLogP of 6.38, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3023867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).