methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate

C17H23ClFNO2 — CID 178162827

IUPACmethyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate
SMILESCOC(=O)C(c1ccc(C(C)C)c(F)c1Cl)C1CCNCC1
InChIInChI=1S/C17H23ClFNO2/c1-10(2)12-4-5-13(15(18)16(12)19)14(17(21)22-3)11-6-8-20-9-7-11/h4-5,10-11,14,20H,6-9H2,1-3H3
InChIKeyGRZZCUBVLKUIQA-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.86
Rot. Bonds4

About methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate

methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate (PubChem CID 178162827) has the molecular formula C17H23ClFNO2 and a molecular weight of 327.83 g/mol. Its IUPAC name is methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate
PubChem CID178162827
Molecular FormulaC17H23ClFNO2
Molecular Weight327.83 g/mol
Exact Mass327.14
IUPAC Namemethyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate
SMILESCOC(=O)C(c1ccc(C(C)C)c(F)c1Cl)C1CCNCC1
InChIInChI=1S/C17H23ClFNO2/c1-10(2)12-4-5-13(15(18)16(12)19)14(17(21)22-3)11-6-8-20-9-7-11/h4-5,10-11,14,20H,6-9H2,1-3H3
InChIKeyGRZZCUBVLKUIQA-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate?
The IUPAC name of methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate (CID 178162827) is methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate.
What is the SMILES notation for methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate?
The canonical SMILES for methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate is COC(=O)C(c1ccc(C(C)C)c(F)c1Cl)C1CCNCC1.
What is the InChIKey of methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate?
The InChIKey is GRZZCUBVLKUIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO2/c1-10(2)12-4-5-13(15(18)16(12)19)14(17(21)22-3)11-6-8-20-9-7-11/h4-5,10-11,14,20H,6-9H2,1-3H3.
What are the key properties of methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate?
methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate has a molecular weight of 327.83 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-3-fluoro-4-propan-2-ylphenyl)-2-piperidin-4-ylacetate is sourced from PubChem (CID 178162827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).