2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol

C19H22F18I2O4 — CID 161308858

About 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol

2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol (PubChem CID 161308858) has the molecular formula C19H22F18I2O4 and a molecular weight of 910.15 g/mol. Its IUPAC name is 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol.

Molecular Properties

• Compound Name: 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol
• PubChem CID: 161308858
• Molecular Formula: C19H22F18I2O4
• Molecular Weight: 910.15 g/mol
• Exact Mass: 909.93
• IUPAC Name: 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol
• SMILES: OCC(I)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(I)COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C10H12F9IO2.C9H10F9IO2/c11-7(12,2-1-3-22-5-6(20)4-21)8(13,14)9(15,16)10(17,18)19;10-6(11,1-2-21-4-5(19)3-20)7(12,13)8(14,15)9(16,17)18/h6,21H,1-5H2;5,20H,1-4H2
• InChIKey: VIPRRJKGBRWAFA-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.15
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol?

The IUPAC name of 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol (CID 161308858) is 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol.

What is the SMILES notation for 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol?

The canonical SMILES for 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol is OCC(I)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OCC(I)COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol?

The InChIKey is VIPRRJKGBRWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9IO2.C9H10F9IO2/c11-7(12,2-1-3-22-5-6(20)4-21)8(13,14)9(15,16)10(17,18)19;10-6(11,1-2-21-4-5(19)3-20)7(12,13)8(14,15)9(16,17)18/h6,21H,1-5H2;5,20H,1-4H2.

What are the key properties of 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol?

2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol has a molecular weight of 910.15 g/mol, XLogP of 7.70, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-3-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)propan-1-ol;2-iodo-3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-1-ol is sourced from PubChem (CID 161308858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).