1,1,1-trichloro-2-methoxy-2-methylpropane

C5H9Cl3O — CID 14399470

IUPAC1,1,1-trichloro-2-methoxy-2-methylpropane
SMILESCOC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C5H9Cl3O/c1-4(2,9-3)5(6,7)8/h1-3H3
InChIKeyIHOHQNZGGYPPSY-UHFFFAOYSA-N
MW191.48 g/mol
LogP2.78
Rot. Bonds1

About 1,1,1-trichloro-2-methoxy-2-methylpropane

1,1,1-trichloro-2-methoxy-2-methylpropane (PubChem CID 14399470) has the molecular formula C5H9Cl3O and a molecular weight of 191.48 g/mol. Its IUPAC name is 1,1,1-trichloro-2-methoxy-2-methylpropane.

Molecular Properties

Compound Name1,1,1-trichloro-2-methoxy-2-methylpropane
PubChem CID14399470
Molecular FormulaC5H9Cl3O
Molecular Weight191.48 g/mol
Exact Mass189.97
IUPAC Name1,1,1-trichloro-2-methoxy-2-methylpropane
SMILESCOC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C5H9Cl3O/c1-4(2,9-3)5(6,7)8/h1-3H3
InChIKeyIHOHQNZGGYPPSY-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.48
LogP ≤ 52.78
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 1,1,1-trichloro-2-methoxy-2-methylpropane?
The IUPAC name of 1,1,1-trichloro-2-methoxy-2-methylpropane (CID 14399470) is 1,1,1-trichloro-2-methoxy-2-methylpropane.
What is the SMILES notation for 1,1,1-trichloro-2-methoxy-2-methylpropane?
The canonical SMILES for 1,1,1-trichloro-2-methoxy-2-methylpropane is COC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-methoxy-2-methylpropane?
The InChIKey is IHOHQNZGGYPPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl3O/c1-4(2,9-3)5(6,7)8/h1-3H3.
What are the key properties of 1,1,1-trichloro-2-methoxy-2-methylpropane?
1,1,1-trichloro-2-methoxy-2-methylpropane has a molecular weight of 191.48 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-methoxy-2-methylpropane is sourced from PubChem (CID 14399470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).