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

C8H9F3N2O — CID 12923177

IUPAC1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)7(14)13-3-1-6(5-12)2-4-13/h6H,1-4H2
InChIKeyMHJDPMGTFYYMMM-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.31
Rot. Bonds

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

1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile (PubChem CID 12923177) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
PubChem CID12923177
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)7(14)13-3-1-6(5-12)2-4-13/h6H,1-4H2
InChIKeyMHJDPMGTFYYMMM-UHFFFAOYSA-N
XLogP1.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile (CID 12923177) is 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile is N#CC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
The InChIKey is MHJDPMGTFYYMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c9-8(10,11)7(14)13-3-1-6(5-12)2-4-13/h6H,1-4H2.
What are the key properties of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile has a molecular weight of 206.17 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile is sourced from PubChem (CID 12923177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).