2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride

C13H22ClF3N2O3 — CID 167756891

IUPAC2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride
SMILESCl.NC1CCOC(C2CCN(C(=O)OCC(F)(F)F)CC2)C1
InChIInChI=1S/C13H21F3N2O3.ClH/c14-13(15,16)8-21-12(19)18-4-1-9(2-5-18)11-7-10(17)3-6-20-11;/h9-11H,1-8,17H2;1H
InChIKeyPNMSODLQMKUYAN-UHFFFAOYSA-N
MW346.78 g/mol
LogP2.33
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride

2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride (PubChem CID 167756891) has the molecular formula C13H22ClF3N2O3 and a molecular weight of 346.78 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride
PubChem CID167756891
Molecular FormulaC13H22ClF3N2O3
Molecular Weight346.78 g/mol
Exact Mass346.13
IUPAC Name2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride
SMILESCl.NC1CCOC(C2CCN(C(=O)OCC(F)(F)F)CC2)C1
InChIInChI=1S/C13H21F3N2O3.ClH/c14-13(15,16)8-21-12(19)18-4-1-9(2-5-18)11-7-10(17)3-6-20-11;/h9-11H,1-8,17H2;1H
InChIKeyPNMSODLQMKUYAN-UHFFFAOYSA-N
XLogP2.33
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-4-yl]acetic acid
CID 79609155
(2R,4S)-2-cyclopropyloxan-4-amine
CID 82651260
2,2,2-trifluoroethyl azepane-1-carboxylate
CID 65168312
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 128879342
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 129347257
2,2,2-trifluoroethyl 4-pyridazin-4-ylpiperidine-1-carboxylate
CID 138049520
methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 159828045
2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate
CID 65173403
2-O-methyl 4-O-(2,2,2-trifluoroethyl) morpholine-2,4-dicarboxylate
CID 78927150
2,2,2-trifluoroethyl 3-methylpiperidine-1-carboxylate
CID 65173275

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride (CID 167756891) is 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride is Cl.NC1CCOC(C2CCN(C(=O)OCC(F)(F)F)CC2)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride?
The InChIKey is PNMSODLQMKUYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3.ClH/c14-13(15,16)8-21-12(19)18-4-1-9(2-5-18)11-7-10(17)3-6-20-11;/h9-11H,1-8,17H2;1H.
What are the key properties of 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride?
2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride has a molecular weight of 346.78 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(4-aminooxan-2-yl)piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 167756891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).