methyl 3-(trifluoromethyl)piperidine-4-carboxylate

C8H12F3NO2 — CID 53404055

IUPACmethyl 3-(trifluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCNCC1C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11/h5-6,12H,2-4H2,1H3
InChIKeyZJACBBGWJGIKMF-UHFFFAOYSA-N
MW211.18 g/mol
LogP0.95
Rot. Bonds1

About methyl 3-(trifluoromethyl)piperidine-4-carboxylate

methyl 3-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 53404055) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID53404055
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 3-(trifluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCNCC1C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11/h5-6,12H,2-4H2,1H3
InChIKeyZJACBBGWJGIKMF-UHFFFAOYSA-N
XLogP0.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)piperidine-4-carboxylate (CID 53404055) is methyl 3-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)piperidine-4-carboxylate is COC(=O)C1CCNCC1C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is ZJACBBGWJGIKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11/h5-6,12H,2-4H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)piperidine-4-carboxylate?
methyl 3-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 211.18 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 53404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).