1,1,1-trifluoro-2-isocyanatoethane

C3H2F3NO — CID 10678231

IUPAC1,1,1-trifluoro-2-isocyanatoethane
SMILESO=C=NCC(F)(F)F
InChIInChI=1S/C3H2F3NO/c4-3(5,6)1-7-2-8/h1H2
InChIKeyYQOWUQLKOIACGC-UHFFFAOYSA-N
MW125.05 g/mol
LogP0.88
Rot. Bonds1

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

1,1,1-trifluoro-2-isocyanatoethane (PubChem CID 10678231) has the molecular formula C3H2F3NO and a molecular weight of 125.05 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-isocyanatoethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-isocyanatoethane
PubChem CID10678231
Molecular FormulaC3H2F3NO
Molecular Weight125.05 g/mol
Exact Mass125.01
IUPAC Name1,1,1-trifluoro-2-isocyanatoethane
SMILESO=C=NCC(F)(F)F
InChIInChI=1S/C3H2F3NO/c4-3(5,6)1-7-2-8/h1H2
InChIKeyYQOWUQLKOIACGC-UHFFFAOYSA-N
XLogP0.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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'}

Analyze 1,1,1-trifluoro-2-isocyanatoethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-isocyanatoethane?
The IUPAC name of 1,1,1-trifluoro-2-isocyanatoethane (CID 10678231) is 1,1,1-trifluoro-2-isocyanatoethane.
What is the SMILES notation for 1,1,1-trifluoro-2-isocyanatoethane?
The canonical SMILES for 1,1,1-trifluoro-2-isocyanatoethane is O=C=NCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-isocyanatoethane?
The InChIKey is YQOWUQLKOIACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F3NO/c4-3(5,6)1-7-2-8/h1H2.
What are the key properties of 1,1,1-trifluoro-2-isocyanatoethane?
1,1,1-trifluoro-2-isocyanatoethane has a molecular weight of 125.05 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-isocyanatoethane is sourced from PubChem (CID 10678231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).