methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

C9H14F3NO2 — CID 18071331

IUPACmethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-15-8(14)7-2-4-13(5-3-7)6-9(10,11)12/h7H,2-6H2,1H3
InChIKeyPBFWIBYWVVRHGW-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.43
Rot. Bonds2

About methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (PubChem CID 18071331) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
PubChem CID18071331
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-15-8(14)7-2-4-13(5-3-7)6-9(10,11)12/h7H,2-6H2,1H3
InChIKeyPBFWIBYWVVRHGW-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (CID 18071331) is methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is COC(=O)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The InChIKey is PBFWIBYWVVRHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-15-8(14)7-2-4-13(5-3-7)6-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is sourced from PubChem (CID 18071331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).