methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate

C17H19F6NO2 — CID 155342049

IUPACmethyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F6NO2/c1-10(24-7-5-11(6-8-24)15(25)26-2)13-9-12(16(18,19)20)3-4-14(13)17(21,22)23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyLQNNKAIFVONIAU-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.67
Rot. Bonds3

About methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate

methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate (PubChem CID 155342049) has the molecular formula C17H19F6NO2 and a molecular weight of 383.33 g/mol. Its IUPAC name is methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate
PubChem CID155342049
Molecular FormulaC17H19F6NO2
Molecular Weight383.33 g/mol
Exact Mass383.13
IUPAC Namemethyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(C)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F6NO2/c1-10(24-7-5-11(6-8-24)15(25)26-2)13-9-12(16(18,19)20)3-4-14(13)17(21,22)23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyLQNNKAIFVONIAU-UHFFFAOYSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate (CID 155342049) is methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(C)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate?
The InChIKey is LQNNKAIFVONIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO2/c1-10(24-7-5-11(6-8-24)15(25)26-2)13-9-12(16(18,19)20)3-4-14(13)17(21,22)23/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate?
methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 155342049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).