methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate

C16H16Cl2F3NO3 — CID 165362014

IUPACmethyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H16Cl2F3NO3/c1-25-14(23)13(9-5-6-10(17)11(18)8-9)12-4-2-3-7-22(12)15(24)16(19,20)21/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyIFZYHYZRBGBGEG-UHFFFAOYSA-N
MW398.21 g/mol
LogP4.19
Rot. Bonds3

About methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate

methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate (PubChem CID 165362014) has the molecular formula C16H16Cl2F3NO3 and a molecular weight of 398.21 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate
PubChem CID165362014
Molecular FormulaC16H16Cl2F3NO3
Molecular Weight398.21 g/mol
Exact Mass397.05
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H16Cl2F3NO3/c1-25-14(23)13(9-5-6-10(17)11(18)8-9)12-4-2-3-7-22(12)15(24)16(19,20)21/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyIFZYHYZRBGBGEG-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate with MolForge

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Related Compounds

3,4-Dichloromethylphenidate
CID 44296390
Methyl alpha-(3,4-dichlorophenyl)-2-piperidineacetate
CID 44418862
3,4-dichloromethylphenidate HCl
CID 49796220
(3S,4S)-methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxylate
CID 44429174
methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 10088530
methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]acetate;hydrochloride
CID 16719761
1-[2-(3,4-Dichloro-phenyl)-acetyl]-6-pyrrolidin-1-ylmethyl-piperidine-3-carboxylic acid methyl ester
CID 44364275
methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 49796193
(R)-1-((R)-1,2-dimethylpiperidin-2-yl)-1-m-tolylbutan-2-one
CID 52944830
(+/-)-threo-N-Benzyl-3'',4''-dichloromethylphenidate
CID 52945158
(R)-(3-Chloro-phenyl)-((R)-1-methyl-piperidin-2-yl)-acetic acid methyl ester
CID 44272764
Fekap
CID 154572905

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate (CID 165362014) is methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate is COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate?
The InChIKey is IFZYHYZRBGBGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3NO3/c1-25-14(23)13(9-5-6-10(17)11(18)8-9)12-4-2-3-7-22(12)15(24)16(19,20)21/h5-6,8,12-13H,2-4,7H2,1H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate?
methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate has a molecular weight of 398.21 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,2-trifluoroacetyl)piperidin-2-yl]acetate is sourced from PubChem (CID 165362014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).