1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol

C10H11Cl3O2 — CID 15829

IUPAC1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol
SMILESCC(O)COCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H11Cl3O2/c1-6(14)4-15-5-7-8(11)2-3-9(12)10(7)13/h2-3,6,14H,4-5H2,1H3
InChIKeyLJWIIRATRWPHBA-UHFFFAOYSA-N
MW269.55 g/mol
LogP3.54
Rot. Bonds4

About 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol

1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol (PubChem CID 15829) has the molecular formula C10H11Cl3O2 and a molecular weight of 269.55 g/mol. Its IUPAC name is 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol
PubChem CID15829
Molecular FormulaC10H11Cl3O2
Molecular Weight269.55 g/mol
Exact Mass267.98
IUPAC Name1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol
SMILESCC(O)COCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C10H11Cl3O2/c1-6(14)4-15-5-7-8(11)2-3-9(12)10(7)13/h2-3,6,14H,4-5H2,1H3
InChIKeyLJWIIRATRWPHBA-UHFFFAOYSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol?
The IUPAC name of 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol (CID 15829) is 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol is CC(O)COCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol?
The InChIKey is LJWIIRATRWPHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O2/c1-6(14)4-15-5-7-8(11)2-3-9(12)10(7)13/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol?
1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol has a molecular weight of 269.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,6-trichlorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 15829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).