2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one

C18H15Cl4NO — CID 535990

IUPAC2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one
SMILESCN1C(c2ccc(Cl)c(Cl)c2)CC(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl4NO/c1-23-17(10-2-4-13(19)15(21)6-10)8-12(24)9-18(23)11-3-5-14(20)16(22)7-11/h2-7,17-18H,8-9H2,1H3
InChIKeyMWIHKVDGRAFCNI-UHFFFAOYSA-N
MW403.14 g/mol
LogP6.38
Rot. Bonds2

About 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one

2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one (PubChem CID 535990) has the molecular formula C18H15Cl4NO and a molecular weight of 403.14 g/mol. Its IUPAC name is 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one.

Molecular Properties

Compound Name2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one
PubChem CID535990
Molecular FormulaC18H15Cl4NO
Molecular Weight403.14 g/mol
Exact Mass400.99
IUPAC Name2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one
SMILESCN1C(c2ccc(Cl)c(Cl)c2)CC(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl4NO/c1-23-17(10-2-4-13(19)15(21)6-10)8-12(24)9-18(23)11-3-5-14(20)16(22)7-11/h2-7,17-18H,8-9H2,1H3
InChIKeyMWIHKVDGRAFCNI-UHFFFAOYSA-N
XLogP6.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.14
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one?
The IUPAC name of 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one (CID 535990) is 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one.
What is the SMILES notation for 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one?
The canonical SMILES for 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one is CN1C(c2ccc(Cl)c(Cl)c2)CC(=O)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one?
The InChIKey is MWIHKVDGRAFCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4NO/c1-23-17(10-2-4-13(19)15(21)6-10)8-12(24)9-18(23)11-3-5-14(20)16(22)7-11/h2-7,17-18H,8-9H2,1H3.
What are the key properties of 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one?
2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one has a molecular weight of 403.14 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,4-dichlorophenyl)-1-methylpiperidin-4-one is sourced from PubChem (CID 535990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).