1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile

C8H11F3N2 — CID 175543908

IUPAC1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C8H11F3N2/c9-7(10)8(11)13-3-1-6(5-12)2-4-13/h6-8H,1-4H2
InChIKeyXQNIQFYBCRNNSO-UHFFFAOYSA-N
MW192.18 g/mol
LogP1.78
Rot. Bonds2

About 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile

1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile (PubChem CID 175543908) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile
PubChem CID175543908
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(F)C(F)F)CC1
InChIInChI=1S/C8H11F3N2/c9-7(10)8(11)13-3-1-6(5-12)2-4-13/h6-8H,1-4H2
InChIKeyXQNIQFYBCRNNSO-UHFFFAOYSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile (CID 175543908) is 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile is N#CC1CCN(C(F)C(F)F)CC1.
What is the InChIKey of 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile?
The InChIKey is XQNIQFYBCRNNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c9-7(10)8(11)13-3-1-6(5-12)2-4-13/h6-8H,1-4H2.
What are the key properties of 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile?
1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile has a molecular weight of 192.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trifluoroethyl)piperidine-4-carbonitrile is sourced from PubChem (CID 175543908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).