2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone

C9H11F3N2O2 — CID 87743387

IUPAC2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone
SMILESO=C=NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)8(16)14-3-1-7(2-4-14)5-13-6-15/h7H,1-5H2
InChIKeyLJZQSTCZWJZDMH-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.12
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone (PubChem CID 87743387) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone
PubChem CID87743387
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone
SMILESO=C=NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)8(16)14-3-1-7(2-4-14)5-13-6-15/h7H,1-5H2
InChIKeyLJZQSTCZWJZDMH-UHFFFAOYSA-N
XLogP1.12
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.12
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-[4-(isocyanatomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone (CID 87743387) is 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone is O=C=NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone?
The InChIKey is LJZQSTCZWJZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)8(16)14-3-1-7(2-4-14)5-13-6-15/h7H,1-5H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(isocyanatomethyl)piperidin-1-yl]ethanone has a molecular weight of 236.19 g/mol, XLogP of 1.12, 2 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-[4-(isocyanatomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 87743387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).