methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

C9H14F3NO3 — CID 67401996

IUPACmethyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c1-16-8(15)13-4-2-6(3-5-13)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyXWTVOAYVAWCCQP-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.39
Rot. Bonds1

About methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate

methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 67401996) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
PubChem CID67401996
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c1-16-8(15)13-4-2-6(3-5-13)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyXWTVOAYVAWCCQP-UHFFFAOYSA-N
XLogP1.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate (CID 67401996) is methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate is COC(=O)N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is XWTVOAYVAWCCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-16-8(15)13-4-2-6(3-5-13)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate?
methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 241.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67401996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).