(1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate

C15H18F3NO2 — CID 73356453

IUPAC(1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCN1CCC(OC(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c1-19-7-5-13(6-8-19)21-14(20)10-11-3-2-4-12(9-11)15(16,17)18/h2-4,9,13H,5-8,10H2,1H3
InChIKeyZHMNAZUWWAHUOT-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.89
Rot. Bonds3

About (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate

(1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 73356453) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID73356453
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCN1CCC(OC(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c1-19-7-5-13(6-8-19)21-14(20)10-11-3-2-4-12(9-11)15(16,17)18/h2-4,9,13H,5-8,10H2,1H3
InChIKeyZHMNAZUWWAHUOT-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4058
Meperidine Hydrochloride
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D-104 (FDA NDC: 58264-0110)
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Piperidinium, 1,1-dimethyl-4-((3-methyl-1-oxo-2-phenylpentyl)oxy)-, methyl sulfate (1:1)
CID 71367
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CID 62373
Pentapiperide
CID 110942
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate
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(1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate
CID 69167248
(R)-((R)-1-Methyl-piperidin-2-yl)-m-tolyl-acetic acid methyl ester
CID 44273085
(1-Ethylpiperidin-4-yl) 2,2-diphenylpropanoate
CID 45273231
(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-phenylpropanoate bromide
CID 57400421

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate (CID 73356453) is (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate is CN1CCC(OC(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is ZHMNAZUWWAHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-19-7-5-13(6-8-19)21-14(20)10-11-3-2-4-12(9-11)15(16,17)18/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate?
(1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 301.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 73356453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).