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

C18H16Cl2F7NO3 — CID 165362013

IUPACmethyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16Cl2F7NO3/c1-31-14(29)13(9-5-6-10(19)11(20)8-9)12-4-2-3-7-28(12)15(30)16(21,22)17(23,24)18(25,26)27/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyLFPOXFMJEBHLMV-UHFFFAOYSA-N
MW498.22 g/mol
LogP5.46
Rot. Bonds5

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

methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate (PubChem CID 165362013) has the molecular formula C18H16Cl2F7NO3 and a molecular weight of 498.22 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate
PubChem CID165362013
Molecular FormulaC18H16Cl2F7NO3
Molecular Weight498.22 g/mol
Exact Mass497.04
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16Cl2F7NO3/c1-31-14(29)13(9-5-6-10(19)11(20)8-9)12-4-2-3-7-28(12)15(30)16(21,22)17(23,24)18(25,26)27/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyLFPOXFMJEBHLMV-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.22
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate (CID 165362013) is methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate is COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate?
The InChIKey is LFPOXFMJEBHLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F7NO3/c1-31-14(29)13(9-5-6-10(19)11(20)8-9)12-4-2-3-7-28(12)15(30)16(21,22)17(23,24)18(25,26)27/h5-6,8,12-13H,2-4,7H2,1H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate?
methyl 2-(3,4-dichlorophenyl)-2-[1-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate has a molecular weight of 498.22 g/mol, XLogP of 5.46, 5 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-(2,2,3,3,4,4,4-heptafluorobutanoyl)piperidin-2-yl]acetate is sourced from PubChem (CID 165362013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).