2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone

C8H9F3N2O2 — CID 2778966

IUPAC2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone
SMILESO=C=NC1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2
InChIKeyGWKIESDMPBYSIK-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.88
Rot. Bonds1

About 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone

2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone (PubChem CID 2778966) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone
PubChem CID2778966
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone
SMILESO=C=NC1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2
InChIKeyGWKIESDMPBYSIK-UHFFFAOYSA-N
XLogP0.88
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone (CID 2778966) is 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone is O=C=NC1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone?
The InChIKey is GWKIESDMPBYSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone?
2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone has a molecular weight of 222.17 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone is sourced from PubChem (CID 2778966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).