3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol

C12H14Cl3NO — CID 12761790

IUPAC3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
InChIInChI=1S/C12H14Cl3NO/c13-9-6-10(14)12(17)8(11(9)15)7-16-4-2-1-3-5-16/h6,17H,1-5,7H2
InChIKeyLYOJCXAXCLIMPH-UHFFFAOYSA-N
MW294.61 g/mol
LogP4.34
Rot. Bonds2

About 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol

3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol (PubChem CID 12761790) has the molecular formula C12H14Cl3NO and a molecular weight of 294.61 g/mol. Its IUPAC name is 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol
PubChem CID12761790
Molecular FormulaC12H14Cl3NO
Molecular Weight294.61 g/mol
Exact Mass293.01
IUPAC Name3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol
SMILESOc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
InChIInChI=1S/C12H14Cl3NO/c13-9-6-10(14)12(17)8(11(9)15)7-16-4-2-1-3-5-16/h6,17H,1-5,7H2
InChIKeyLYOJCXAXCLIMPH-UHFFFAOYSA-N
XLogP4.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol (CID 12761790) is 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol is Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1.
What is the InChIKey of 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol?
The InChIKey is LYOJCXAXCLIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO/c13-9-6-10(14)12(17)8(11(9)15)7-16-4-2-1-3-5-16/h6,17H,1-5,7H2.
What are the key properties of 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol?
3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol has a molecular weight of 294.61 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 12761790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).