1-[4-(chloromethyl)piperidin-1-yl]ethanone

C8H14ClNO — CID 26793140

IUPAC1-[4-(chloromethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCl)CC1
InChIInChI=1S/C8H14ClNO/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-6H2,1H3
InChIKeyCZNHRKWYMLUPQC-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.48
Rot. Bonds1

About 1-[4-(chloromethyl)piperidin-1-yl]ethanone

1-[4-(chloromethyl)piperidin-1-yl]ethanone (PubChem CID 26793140) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-[4-(chloromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(chloromethyl)piperidin-1-yl]ethanone
PubChem CID26793140
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-[4-(chloromethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCl)CC1
InChIInChI=1S/C8H14ClNO/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-6H2,1H3
InChIKeyCZNHRKWYMLUPQC-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(chloromethyl)piperidin-1-yl]ethanone (CID 26793140) is 1-[4-(chloromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(chloromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(chloromethyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(CCl)CC1.
What is the InChIKey of 1-[4-(chloromethyl)piperidin-1-yl]ethanone?
The InChIKey is CZNHRKWYMLUPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-6H2,1H3.
What are the key properties of 1-[4-(chloromethyl)piperidin-1-yl]ethanone?
1-[4-(chloromethyl)piperidin-1-yl]ethanone has a molecular weight of 175.66 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 26793140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).