ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate

C17H18Cl2F3NO3 — CID 19908873

IUPACethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C(Cl)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18Cl2F3NO3/c1-2-26-16(25)13-5-3-4-8-23(13)15(24)14(19)11-7-6-10(9-12(11)18)17(20,21)22/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyNYOCRQYQBUBNNG-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.58
Rot. Bonds4

About ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate

ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate (PubChem CID 19908873) has the molecular formula C17H18Cl2F3NO3 and a molecular weight of 412.24 g/mol. Its IUPAC name is ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate
PubChem CID19908873
Molecular FormulaC17H18Cl2F3NO3
Molecular Weight412.24 g/mol
Exact Mass411.06
IUPAC Nameethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C(Cl)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H18Cl2F3NO3/c1-2-26-16(25)13-5-3-4-8-23(13)15(24)14(19)11-7-6-10(9-12(11)18)17(20,21)22/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyNYOCRQYQBUBNNG-UHFFFAOYSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate (CID 19908873) is ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)C(Cl)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate?
The InChIKey is NYOCRQYQBUBNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3NO3/c1-2-26-16(25)13-5-3-4-8-23(13)15(24)14(19)11-7-6-10(9-12(11)18)17(20,21)22/h6-7,9,13-14H,2-5,8H2,1H3.
What are the key properties of ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate has a molecular weight of 412.24 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 19908873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).