1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol

C7H5F8NO2 — CID 88879564

IUPAC1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol
SMILESO=C=NCCC(F)(F)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C7H5F8NO2/c8-4(9,1-2-16-3-17)5(10,11)6(12,13)7(14,15)18/h18H,1-2H2
InChIKeyUOOWMOCWHSQMMV-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.20
Rot. Bonds6

About 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol

1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol (PubChem CID 88879564) has the molecular formula C7H5F8NO2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol
PubChem CID88879564
Molecular FormulaC7H5F8NO2
Molecular Weight287.11 g/mol
Exact Mass287.02
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol
SMILESO=C=NCCC(F)(F)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C7H5F8NO2/c8-4(9,1-2-16-3-17)5(10,11)6(12,13)7(14,15)18/h18H,1-2H2
InChIKeyUOOWMOCWHSQMMV-UHFFFAOYSA-N
XLogP2.20
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol (CID 88879564) is 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol is O=C=NCCC(F)(F)C(F)(F)C(F)(F)C(O)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol?
The InChIKey is UOOWMOCWHSQMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F8NO2/c8-4(9,1-2-16-3-17)5(10,11)6(12,13)7(14,15)18/h18H,1-2H2.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol?
1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol has a molecular weight of 287.11 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol is sourced from PubChem (CID 88879564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).