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

C9H11F3N2O — CID 71758684

IUPAC4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O/c1-8(6-13)2-4-14(5-3-8)7(15)9(10,11)12/h2-5H2,1H3
InChIKeyCKQSHCVYYSOXDP-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.70
Rot. Bonds

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

4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile (PubChem CID 71758684) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
PubChem CID71758684
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile
SMILESCC1(C#N)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2O/c1-8(6-13)2-4-14(5-3-8)7(15)9(10,11)12/h2-5H2,1H3
InChIKeyCKQSHCVYYSOXDP-UHFFFAOYSA-N
XLogP1.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile (CID 71758684) is 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile is CC1(C#N)CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
The InChIKey is CKQSHCVYYSOXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-8(6-13)2-4-14(5-3-8)7(15)9(10,11)12/h2-5H2,1H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile?
4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile has a molecular weight of 220.19 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carbonitrile is sourced from PubChem (CID 71758684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).