piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 90014521

IUPACpiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCNCC1
InChIInChI=1S/C6H11NO2.C2HF3O2/c8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7/h5,7H,1-4H2,(H,8,9);(H,6,7)
InChIKeyOVWVQVYQPOJNPN-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.70
Rot. Bonds1

About piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 90014521) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID90014521
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namepiperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCNCC1
InChIInChI=1S/C6H11NO2.C2HF3O2/c8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7/h5,7H,1-4H2,(H,8,9);(H,6,7)
InChIKeyOVWVQVYQPOJNPN-UHFFFAOYSA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-Piperidinecarboxylic acid
CID 3773
Isonipecotic acid hydrochloride
CID 22298
4-Fluoropiperidine-4-carboxylic acid hydrochloride
CID 53393267
4-Fluoropiperidine-4-carboxylic acid
CID 53393268
1-(2,2-Difluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91647610
1-(2,2,2-Trifluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91663079
4-(Difluoromethyl)piperidine-4-carboxylic acid hydrochloride
CID 138040731
3,3-Difluoropiperidine-4-carboxylic acid
CID 83480508
4-(2-Fluoroethyl)piperidine-4-carboxylic acid; trifluoroacetic acid
CID 154577297
2,2,2-Trifluoroethyl piperidine-4-carboxylate hydrochloride
CID 165948089
1-(N-(2,2,2-trifluoroethyl)sulfamoyl)piperidine-4-carboxylic acid
CID 60859394
Isonipecotate chloride
CID 129699934

Frequently Asked Questions

What is the IUPAC name of piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 90014521) is piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCNCC1.
What is the InChIKey of piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OVWVQVYQPOJNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7/h5,7H,1-4H2,(H,8,9);(H,6,7).
What are the key properties of piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90014521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).