1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane

C7H4F6N2O2 — CID 87182387

IUPAC1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane
SMILESO=C=NCC(F)(CN=C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F6N2O2/c8-5(1-14-3-16,2-15-4-17)6(9,10)7(11,12)13/h1-2H2
InChIKeyIGDMXXZYPHVNRY-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.56
Rot. Bonds5

About 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane

1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane (PubChem CID 87182387) has the molecular formula C7H4F6N2O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane
PubChem CID87182387
Molecular FormulaC7H4F6N2O2
Molecular Weight262.11 g/mol
Exact Mass262.02
IUPAC Name1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane
SMILESO=C=NCC(F)(CN=C=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F6N2O2/c8-5(1-14-3-16,2-15-4-17)6(9,10)7(11,12)13/h1-2H2
InChIKeyIGDMXXZYPHVNRY-UHFFFAOYSA-N
XLogP1.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane?
The IUPAC name of 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane (CID 87182387) is 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane?
The canonical SMILES for 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane is O=C=NCC(F)(CN=C=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane?
The InChIKey is IGDMXXZYPHVNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O2/c8-5(1-14-3-16,2-15-4-17)6(9,10)7(11,12)13/h1-2H2.
What are the key properties of 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane?
1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane has a molecular weight of 262.11 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexafluoro-4-isocyanato-3-(isocyanatomethyl)butane is sourced from PubChem (CID 87182387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).