2,3-difluoro-1,8-diisocyanatooctane

C10H14F2N2O2 — CID 89251387

IUPAC2,3-difluoro-1,8-diisocyanatooctane
SMILESO=C=NCCCCCC(F)C(F)CN=C=O
InChIInChI=1S/C10H14F2N2O2/c11-9(10(12)6-14-8-16)4-2-1-3-5-13-7-15/h9-10H,1-6H2
InChIKeyLRTHXEFQXXNVIR-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.89
Rot. Bonds9

About 2,3-difluoro-1,8-diisocyanatooctane

2,3-difluoro-1,8-diisocyanatooctane (PubChem CID 89251387) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2,3-difluoro-1,8-diisocyanatooctane.

Molecular Properties

Compound Name2,3-difluoro-1,8-diisocyanatooctane
PubChem CID89251387
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name2,3-difluoro-1,8-diisocyanatooctane
SMILESO=C=NCCCCCC(F)C(F)CN=C=O
InChIInChI=1S/C10H14F2N2O2/c11-9(10(12)6-14-8-16)4-2-1-3-5-13-7-15/h9-10H,1-6H2
InChIKeyLRTHXEFQXXNVIR-UHFFFAOYSA-N
XLogP1.89
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
CID 160860673
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-isocyanato-23-methyltetracosane
CID 140840712
1,1-difluoro-4-isocyanatobutane
CID 84762409
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-fluoro-14-isocyanatotetradecane
CID 171060665
1-fluoro-6-isocyanatohexane
CID 83854345
1-fluoro-12-isocyanatododecane
CID 171060670
1-fluoro-18-isocyanatooctadecane
CID 171060668

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,8-diisocyanatooctane?
The IUPAC name of 2,3-difluoro-1,8-diisocyanatooctane (CID 89251387) is 2,3-difluoro-1,8-diisocyanatooctane.
What is the SMILES notation for 2,3-difluoro-1,8-diisocyanatooctane?
The canonical SMILES for 2,3-difluoro-1,8-diisocyanatooctane is O=C=NCCCCCC(F)C(F)CN=C=O.
What is the InChIKey of 2,3-difluoro-1,8-diisocyanatooctane?
The InChIKey is LRTHXEFQXXNVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c11-9(10(12)6-14-8-16)4-2-1-3-5-13-7-15/h9-10H,1-6H2.
What are the key properties of 2,3-difluoro-1,8-diisocyanatooctane?
2,3-difluoro-1,8-diisocyanatooctane has a molecular weight of 232.23 g/mol, XLogP of 1.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,8-diisocyanatooctane is sourced from PubChem (CID 89251387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).