2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one

C20H21Br2NO — CID 4689702

IUPAC2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one
SMILESCC(C)C1C(=O)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1
InChIInChI=1S/C20H21Br2NO/c1-12(2)19-18(24)11-17(13-3-7-15(21)8-4-13)23-20(19)14-5-9-16(22)10-6-14/h3-10,12,17,19-20,23H,11H2,1-2H3
InChIKeyDWEKPCSUNMDHRE-UHFFFAOYSA-N
MW451.20 g/mol
LogP5.83
Rot. Bonds3

About 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one

2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one (PubChem CID 4689702) has the molecular formula C20H21Br2NO and a molecular weight of 451.20 g/mol. Its IUPAC name is 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one
PubChem CID4689702
Molecular FormulaC20H21Br2NO
Molecular Weight451.20 g/mol
Exact Mass449.00
IUPAC Name2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one
SMILESCC(C)C1C(=O)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1
InChIInChI=1S/C20H21Br2NO/c1-12(2)19-18(24)11-17(13-3-7-15(21)8-4-13)23-20(19)14-5-9-16(22)10-6-14/h3-10,12,17,19-20,23H,11H2,1-2H3
InChIKeyDWEKPCSUNMDHRE-UHFFFAOYSA-N
XLogP5.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.20
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one?
The IUPAC name of 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one (CID 4689702) is 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one.
What is the SMILES notation for 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one?
The canonical SMILES for 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one is CC(C)C1C(=O)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1.
What is the InChIKey of 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one?
The InChIKey is DWEKPCSUNMDHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2NO/c1-12(2)19-18(24)11-17(13-3-7-15(21)8-4-13)23-20(19)14-5-9-16(22)10-6-14/h3-10,12,17,19-20,23H,11H2,1-2H3.
What are the key properties of 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one?
2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one has a molecular weight of 451.20 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-bromophenyl)-3-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 4689702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).