piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C8H11F3N2O2 — CID 67385580

IUPACpiperidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2.C2HF3O2/c7-4-6-2-1-3-8-5-6;3-2(4,5)1(6)7/h6,8H,1-3,5H2;(H,6,7)
InChIKeySVHMWJXUZLFIOM-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.14
Rot. Bonds

About piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid

piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67385580) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID67385580
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Namepiperidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2.C2HF3O2/c7-4-6-2-1-3-8-5-6;3-2(4,5)1(6)7/h6,8H,1-3,5H2;(H,6,7)
InChIKeySVHMWJXUZLFIOM-UHFFFAOYSA-N
XLogP1.14
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 67385580) is piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is SVHMWJXUZLFIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C2HF3O2/c7-4-6-2-1-3-8-5-6;3-2(4,5)1(6)7/h6,8H,1-3,5H2;(H,6,7).
What are the key properties of piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 224.18 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).