1,1,1-trifluoropropan-2-yl cyanate

C4H4F3NO — CID 19957966

IUPAC1,1,1-trifluoropropan-2-yl cyanate
SMILESCC(OC#N)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(9-2-8)4(5,6)7/h3H,1H3
InChIKeyVEADSBDDDTUEQP-UHFFFAOYSA-N
MW139.08 g/mol
LogP1.43
Rot. Bonds1

About 1,1,1-trifluoropropan-2-yl cyanate

1,1,1-trifluoropropan-2-yl cyanate (PubChem CID 19957966) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl cyanate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl cyanate
PubChem CID19957966
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name1,1,1-trifluoropropan-2-yl cyanate
SMILESCC(OC#N)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(9-2-8)4(5,6)7/h3H,1H3
InChIKeyVEADSBDDDTUEQP-UHFFFAOYSA-N
XLogP1.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl cyanate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl cyanate (CID 19957966) is 1,1,1-trifluoropropan-2-yl cyanate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl cyanate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl cyanate is CC(OC#N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl cyanate?
The InChIKey is VEADSBDDDTUEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO/c1-3(9-2-8)4(5,6)7/h3H,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl cyanate?
1,1,1-trifluoropropan-2-yl cyanate has a molecular weight of 139.08 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl cyanate is sourced from PubChem (CID 19957966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).