1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one

C16H21BrClNO2 — CID 82776146

IUPAC1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one
SMILESCCOC1CCCN(CCC(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C16H21BrClNO2/c1-2-21-13-4-3-8-19(11-13)9-7-16(20)14-6-5-12(17)10-15(14)18/h5-6,10,13H,2-4,7-9,11H2,1H3
InChIKeyCQVNWHCPNWCUBU-UHFFFAOYSA-N
MW374.71 g/mol
LogP4.18
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one

1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one (PubChem CID 82776146) has the molecular formula C16H21BrClNO2 and a molecular weight of 374.71 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one
PubChem CID82776146
Molecular FormulaC16H21BrClNO2
Molecular Weight374.71 g/mol
Exact Mass373.04
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one
SMILESCCOC1CCCN(CCC(=O)c2ccc(Br)cc2Cl)C1
InChIInChI=1S/C16H21BrClNO2/c1-2-21-13-4-3-8-19(11-13)9-7-16(20)14-6-5-12(17)10-15(14)18/h5-6,10,13H,2-4,7-9,11H2,1H3
InChIKeyCQVNWHCPNWCUBU-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one (CID 82776146) is 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one is CCOC1CCCN(CCC(=O)c2ccc(Br)cc2Cl)C1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one?
The InChIKey is CQVNWHCPNWCUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2/c1-2-21-13-4-3-8-19(11-13)9-7-16(20)14-6-5-12(17)10-15(14)18/h5-6,10,13H,2-4,7-9,11H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one?
1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one has a molecular weight of 374.71 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(3-ethoxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82776146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).