1,1,2-trifluoro-1-isocyanatoethane

C3H2F3NO — CID 87096803

IUPAC1,1,2-trifluoro-1-isocyanatoethane
SMILESO=C=NC(F)(F)CF
InChIInChI=1S/C3H2F3NO/c4-1-3(5,6)7-2-8/h1H2
InChIKeyFQIXRAXKPNVKQE-UHFFFAOYSA-N
MW125.05 g/mol
LogP0.88
Rot. Bonds2

About 1,1,2-trifluoro-1-isocyanatoethane

1,1,2-trifluoro-1-isocyanatoethane (PubChem CID 87096803) has the molecular formula C3H2F3NO and a molecular weight of 125.05 g/mol. Its IUPAC name is 1,1,2-trifluoro-1-isocyanatoethane.

Molecular Properties

Compound Name1,1,2-trifluoro-1-isocyanatoethane
PubChem CID87096803
Molecular FormulaC3H2F3NO
Molecular Weight125.05 g/mol
Exact Mass125.01
IUPAC Name1,1,2-trifluoro-1-isocyanatoethane
SMILESO=C=NC(F)(F)CF
InChIInChI=1S/C3H2F3NO/c4-1-3(5,6)7-2-8/h1H2
InChIKeyFQIXRAXKPNVKQE-UHFFFAOYSA-N
XLogP0.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.05
LogP ≤ 50.88
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-1-isocyanatoethane?
The IUPAC name of 1,1,2-trifluoro-1-isocyanatoethane (CID 87096803) is 1,1,2-trifluoro-1-isocyanatoethane.
What is the SMILES notation for 1,1,2-trifluoro-1-isocyanatoethane?
The canonical SMILES for 1,1,2-trifluoro-1-isocyanatoethane is O=C=NC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoro-1-isocyanatoethane?
The InChIKey is FQIXRAXKPNVKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3NO/c4-1-3(5,6)7-2-8/h1H2.
What are the key properties of 1,1,2-trifluoro-1-isocyanatoethane?
1,1,2-trifluoro-1-isocyanatoethane has a molecular weight of 125.05 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-1-isocyanatoethane is sourced from PubChem (CID 87096803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).