methyl 1-(trifluoromethyl)piperidine-4-carboxylate

C8H12F3NO2 — CID 177342639

IUPACmethyl 1-(trifluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO2/c1-14-7(13)6-2-4-12(5-3-6)8(9,10)11/h6H,2-5H2,1H3
InChIKeyTUXLVNNIDVWIDY-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.39
Rot. Bonds1

About methyl 1-(trifluoromethyl)piperidine-4-carboxylate

methyl 1-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 177342639) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 1-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID177342639
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Namemethyl 1-(trifluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO2/c1-14-7(13)6-2-4-12(5-3-6)8(9,10)11/h6H,2-5H2,1H3
InChIKeyTUXLVNNIDVWIDY-UHFFFAOYSA-N
XLogP1.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(trifluoromethyl)piperidine-4-carboxylate (CID 177342639) is methyl 1-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(F)(F)F)CC1.
What is the InChIKey of methyl 1-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is TUXLVNNIDVWIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-14-7(13)6-2-4-12(5-3-6)8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of methyl 1-(trifluoromethyl)piperidine-4-carboxylate?
methyl 1-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 211.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 177342639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).