1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride

C15H20Cl3NO — CID 71727888

IUPAC1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
SMILESCCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIInChI=1S/C15H19Cl2NO.ClH/c1-2-14(19)15(10-5-7-18-8-6-10)11-3-4-12(16)13(17)9-11;/h3-4,9-10,15,18H,2,5-8H2,1H3;1H
InChIKeyNSTTWNJKAWCIFK-UHFFFAOYSA-N
MW336.69 g/mol
LogP4.48
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride

1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride (PubChem CID 71727888) has the molecular formula C15H20Cl3NO and a molecular weight of 336.69 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
PubChem CID71727888
Molecular FormulaC15H20Cl3NO
Molecular Weight336.69 g/mol
Exact Mass335.06
IUPAC Name1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
SMILESCCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIInChI=1S/C15H19Cl2NO.ClH/c1-2-14(19)15(10-5-7-18-8-6-10)11-3-4-12(16)13(17)9-11;/h3-4,9-10,15,18H,2,5-8H2,1H3;1H
InChIKeyNSTTWNJKAWCIFK-UHFFFAOYSA-N
XLogP4.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride (CID 71727888) is 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride is CCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
The InChIKey is NSTTWNJKAWCIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO.ClH/c1-2-14(19)15(10-5-7-18-8-6-10)11-3-4-12(16)13(17)9-11;/h3-4,9-10,15,18H,2,5-8H2,1H3;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride has a molecular weight of 336.69 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride is sourced from PubChem (CID 71727888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).