1,1,5,5-tetrafluoro-1,5-diisocyanatopentane

C7H6F4N2O2 — CID 87981887

IUPAC1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
SMILESO=C=NC(F)(F)CCCC(F)(F)N=C=O
InChIInChI=1S/C7H6F4N2O2/c8-6(9,12-4-14)2-1-3-7(10,11)13-5-15/h1-3H2
InChIKeyURIWARQGBUPCNS-UHFFFAOYSA-N
MW226.13 g/mol
LogP2.01
Rot. Bonds6

About 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane

1,1,5,5-tetrafluoro-1,5-diisocyanatopentane (PubChem CID 87981887) has the molecular formula C7H6F4N2O2 and a molecular weight of 226.13 g/mol. Its IUPAC name is 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane.

Molecular Properties

Compound Name1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
PubChem CID87981887
Molecular FormulaC7H6F4N2O2
Molecular Weight226.13 g/mol
Exact Mass226.04
IUPAC Name1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
SMILESO=C=NC(F)(F)CCCC(F)(F)N=C=O
InChIInChI=1S/C7H6F4N2O2/c8-6(9,12-4-14)2-1-3-7(10,11)13-5-15/h1-3H2
InChIKeyURIWARQGBUPCNS-UHFFFAOYSA-N
XLogP2.01
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 52.01
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane?
The IUPAC name of 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane (CID 87981887) is 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane.
What is the SMILES notation for 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane?
The canonical SMILES for 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane is O=C=NC(F)(F)CCCC(F)(F)N=C=O.
What is the InChIKey of 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane?
The InChIKey is URIWARQGBUPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4N2O2/c8-6(9,12-4-14)2-1-3-7(10,11)13-5-15/h1-3H2.
What are the key properties of 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane?
1,1,5,5-tetrafluoro-1,5-diisocyanatopentane has a molecular weight of 226.13 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetrafluoro-1,5-diisocyanatopentane is sourced from PubChem (CID 87981887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).