1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane

C7H4F9NO — CID 139987788

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane
SMILESCC(N=C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F9NO/c1-3(17-2-18)4(8,9)5(10,11)6(12,13)7(14,15)16/h3H,1H3
InChIKeyIPAMHWSSNJHISE-UHFFFAOYSA-N
MW289.10 g/mol
LogP3.18
Rot. Bonds4

About 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane

1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane (PubChem CID 139987788) has the molecular formula C7H4F9NO and a molecular weight of 289.10 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane
PubChem CID139987788
Molecular FormulaC7H4F9NO
Molecular Weight289.10 g/mol
Exact Mass289.01
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane
SMILESCC(N=C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F9NO/c1-3(17-2-18)4(8,9)5(10,11)6(12,13)7(14,15)16/h3H,1H3
InChIKeyIPAMHWSSNJHISE-UHFFFAOYSA-N
XLogP3.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane (CID 139987788) is 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane is CC(N=C=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane?
The InChIKey is IPAMHWSSNJHISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F9NO/c1-3(17-2-18)4(8,9)5(10,11)6(12,13)7(14,15)16/h3H,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane?
1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane has a molecular weight of 289.10 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-5-isocyanatohexane is sourced from PubChem (CID 139987788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).