3,3,4,4-tetrafluoro-1-isocyanatononane

C10H15F4NO — CID 159006949

IUPAC3,3,4,4-tetrafluoro-1-isocyanatononane
SMILESCCCCCC(F)(F)C(F)(F)CCN=C=O
InChIInChI=1S/C10H15F4NO/c1-2-3-4-5-9(11,12)10(13,14)6-7-15-8-16/h2-7H2,1H3
InChIKeyLUTODQDDMOZEIT-UHFFFAOYSA-N
MW241.23 g/mol
LogP3.56
Rot. Bonds8

About 3,3,4,4-tetrafluoro-1-isocyanatononane

3,3,4,4-tetrafluoro-1-isocyanatononane (PubChem CID 159006949) has the molecular formula C10H15F4NO and a molecular weight of 241.23 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-1-isocyanatononane.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-1-isocyanatononane
PubChem CID159006949
Molecular FormulaC10H15F4NO
Molecular Weight241.23 g/mol
Exact Mass241.11
IUPAC Name3,3,4,4-tetrafluoro-1-isocyanatononane
SMILESCCCCCC(F)(F)C(F)(F)CCN=C=O
InChIInChI=1S/C10H15F4NO/c1-2-3-4-5-9(11,12)10(13,14)6-7-15-8-16/h2-7H2,1H3
InChIKeyLUTODQDDMOZEIT-UHFFFAOYSA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-1-isocyanato-4,4-dimethylpentane
CID 84767290
1-isocyanatodotriacontane
CID 87857577
3-fluoro-1-isocyanato-3-methylbutane
CID 84762303
1-isocyanatopentane;isocyanic acid
CID 88728305
5-butyl-1,5-diisocyanatononane
CID 87324424
1,1,2,2,3,3,4,4-octafluoro-6-isocyanatohexan-1-ol
CID 88879564
6,6-diisocyanatoundecane
CID 161043518
1,1,1,2,2-pentafluorononadecane
CID 98452406
6,6-diisocyanatopentadecane
CID 141432192
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
1-isocyanatopentane;1-(trifluoromethyl)pyrazole
CID 174859892
2-butyl-2,6-diisocyanatohexanoic acid
CID 88773929

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoro-1-isocyanatononane?
The IUPAC name of 3,3,4,4-tetrafluoro-1-isocyanatononane (CID 159006949) is 3,3,4,4-tetrafluoro-1-isocyanatononane.
What is the SMILES notation for 3,3,4,4-tetrafluoro-1-isocyanatononane?
The canonical SMILES for 3,3,4,4-tetrafluoro-1-isocyanatononane is CCCCCC(F)(F)C(F)(F)CCN=C=O.
What is the InChIKey of 3,3,4,4-tetrafluoro-1-isocyanatononane?
The InChIKey is LUTODQDDMOZEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F4NO/c1-2-3-4-5-9(11,12)10(13,14)6-7-15-8-16/h2-7H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoro-1-isocyanatononane?
3,3,4,4-tetrafluoro-1-isocyanatononane has a molecular weight of 241.23 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-1-isocyanatononane is sourced from PubChem (CID 159006949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).