methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate

C12H20F3NO3 — CID 61361826

IUPACmethyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-18-11(17)8-10-4-2-3-5-16(10)6-7-19-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyYTXCCXVNYDMFLB-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate

methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate (PubChem CID 61361826) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate
PubChem CID61361826
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-18-11(17)8-10-4-2-3-5-16(10)6-7-19-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyYTXCCXVNYDMFLB-UHFFFAOYSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate (CID 61361826) is methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1CCOCC(F)(F)F.
What is the InChIKey of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate?
The InChIKey is YTXCCXVNYDMFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-18-11(17)8-10-4-2-3-5-16(10)6-7-19-9-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate?
methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate has a molecular weight of 283.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]acetate is sourced from PubChem (CID 61361826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).