4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one

C5H2F3NO3 — CID 123668727

IUPAC4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one
SMILES[C-]#[N+]C1OC(=O)OC1C(F)(F)F
InChIInChI=1S/C5H2F3NO3/c1-9-3-2(5(6,7)8)11-4(10)12-3/h2-3H
InChIKeyFMZIQSPRLDFFOV-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.33
Rot. Bonds

About 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one

4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one (PubChem CID 123668727) has the molecular formula C5H2F3NO3 and a molecular weight of 181.07 g/mol. Its IUPAC name is 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one
PubChem CID123668727
Molecular FormulaC5H2F3NO3
Molecular Weight181.07 g/mol
Exact Mass181.00
IUPAC Name4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one
SMILES[C-]#[N+]C1OC(=O)OC1C(F)(F)F
InChIInChI=1S/C5H2F3NO3/c1-9-3-2(5(6,7)8)11-4(10)12-3/h2-3H
InChIKeyFMZIQSPRLDFFOV-UHFFFAOYSA-N
XLogP1.33
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one (CID 123668727) is 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one is [C-]#[N+]C1OC(=O)OC1C(F)(F)F.
What is the InChIKey of 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one?
The InChIKey is FMZIQSPRLDFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO3/c1-9-3-2(5(6,7)8)11-4(10)12-3/h2-3H.
What are the key properties of 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one?
4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one has a molecular weight of 181.07 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-(trifluoromethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 123668727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).