methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride

C8H13ClF3NO2 — CID 164886197

IUPACmethyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(C(F)(F)F)CN1.Cl
InChIInChI=1S/C8H12F3NO2.ClH/c1-14-7(13)6-3-2-5(4-12-6)8(9,10)11;/h5-6,12H,2-4H2,1H3;1H
InChIKeyOKTKTJBNGSKXHB-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.51
Rot. Bonds1

About methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride

methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride (PubChem CID 164886197) has the molecular formula C8H13ClF3NO2 and a molecular weight of 247.64 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
PubChem CID164886197
Molecular FormulaC8H13ClF3NO2
Molecular Weight247.64 g/mol
Exact Mass247.06
IUPAC Namemethyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(C(F)(F)F)CN1.Cl
InChIInChI=1S/C8H12F3NO2.ClH/c1-14-7(13)6-3-2-5(4-12-6)8(9,10)11;/h5-6,12H,2-4H2,1H3;1H
InChIKeyOKTKTJBNGSKXHB-UHFFFAOYSA-N
XLogP1.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-methylpiperidine-2-carboxylate
CID 15511834
Methyl 2-methylpiperidine-2-carboxylate--hydrogen chloride (1/1)
CID 56773802
Methyl 5,5-dimethylpiperidine-2-carboxylate hydrochloride
CID 67791332
Methyl 5-methylpiperidine-2-carboxylate
CID 68090723
Methyl 3-methylpiperidine-2-carboxylate hydrochloride
CID 89739579
Methyl 4,4-difluoropiperidine-2-carboxylate hydrochloride
CID 138040735
Ethyl 4-methylpiperidine-2-carboxylate
CID 15697772
Methyl 5,5-difluoropiperidine-2-carboxylate
CID 55296550
Ethyl (2S,4S)-4-Methylpipecolate
CID 15697773
Methyl 4-methylpiperidine-2-carboxylate hydrochloride
CID 75422084
(2r,4r)-4-(Trifluoromethyl)piperidine-2-carboxylic acid hydrochloride
CID 91662871
Methyl 5,5-difluoropiperidine-2-carboxylate hydrochloride
CID 118798105

Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride (CID 164886197) is methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride is COC(=O)C1CCC(C(F)(F)F)CN1.Cl.
What is the InChIKey of methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
The InChIKey is OKTKTJBNGSKXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2.ClH/c1-14-7(13)6-3-2-5(4-12-6)8(9,10)11;/h5-6,12H,2-4H2,1H3;1H.
What are the key properties of methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride?
methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride has a molecular weight of 247.64 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 164886197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).