2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol

C6H11Cl3O2 — CID 71350127

IUPAC2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCC(C)(C)OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3O2/c1-5(2,3)11-4(10)6(7,8)9/h4,10H,1-3H3
InChIKeyXBOBOAKVYIGURV-UHFFFAOYSA-N
MW221.51 g/mol
LogP2.49
Rot. Bonds1

About 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol

2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol (PubChem CID 71350127) has the molecular formula C6H11Cl3O2 and a molecular weight of 221.51 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol
PubChem CID71350127
Molecular FormulaC6H11Cl3O2
Molecular Weight221.51 g/mol
Exact Mass219.98
IUPAC Name2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol
SMILESCC(C)(C)OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3O2/c1-5(2,3)11-4(10)6(7,8)9/h4,10H,1-3H3
InChIKeyXBOBOAKVYIGURV-UHFFFAOYSA-N
XLogP2.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol?
The IUPAC name of 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol (CID 71350127) is 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol.
What is the SMILES notation for 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol?
The canonical SMILES for 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol is CC(C)(C)OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol?
The InChIKey is XBOBOAKVYIGURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl3O2/c1-5(2,3)11-4(10)6(7,8)9/h4,10H,1-3H3.
What are the key properties of 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol?
2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol has a molecular weight of 221.51 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[(2-methylpropan-2-yl)oxy]ethanol is sourced from PubChem (CID 71350127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).