1-tert-butyl-4-chloropiperidine

C9H18ClN — CID 11423872

IUPAC1-tert-butyl-4-chloropiperidine
SMILESCC(C)(C)N1CCC(Cl)CC1
InChIInChI=1S/C9H18ClN/c1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3
InChIKeyHWMXPYHJTVUJQK-UHFFFAOYSA-N
MW175.70 g/mol
LogP2.49
Rot. Bonds

About 1-tert-butyl-4-chloropiperidine

1-tert-butyl-4-chloropiperidine (PubChem CID 11423872) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is 1-tert-butyl-4-chloropiperidine.

Molecular Properties

Compound Name1-tert-butyl-4-chloropiperidine
PubChem CID11423872
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name1-tert-butyl-4-chloropiperidine
SMILESCC(C)(C)N1CCC(Cl)CC1
InChIInChI=1S/C9H18ClN/c1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3
InChIKeyHWMXPYHJTVUJQK-UHFFFAOYSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.49
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-tert-butyl-4-chloropiperidine?
The IUPAC name of 1-tert-butyl-4-chloropiperidine (CID 11423872) is 1-tert-butyl-4-chloropiperidine.
What is the SMILES notation for 1-tert-butyl-4-chloropiperidine?
The canonical SMILES for 1-tert-butyl-4-chloropiperidine is CC(C)(C)N1CCC(Cl)CC1.
What is the InChIKey of 1-tert-butyl-4-chloropiperidine?
The InChIKey is HWMXPYHJTVUJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN/c1-9(2,3)11-6-4-8(10)5-7-11/h8H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-chloropiperidine?
1-tert-butyl-4-chloropiperidine has a molecular weight of 175.70 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloropiperidine is sourced from PubChem (CID 11423872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).