methane;1,1,1-trichloro-2-methylpropan-2-ol

C5H11Cl3O — CID 112756325

IUPACmethane;1,1,1-trichloro-2-methylpropan-2-ol
SMILESC.CC(C)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O.CH4/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H4
InChIKeyXLHWXRKQBXFHFJ-UHFFFAOYSA-N
MW193.50 g/mol
LogP2.76
Rot. Bonds

About methane;1,1,1-trichloro-2-methylpropan-2-ol

methane;1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 112756325) has the molecular formula C5H11Cl3O and a molecular weight of 193.50 g/mol. Its IUPAC name is methane;1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

Compound Namemethane;1,1,1-trichloro-2-methylpropan-2-ol
PubChem CID112756325
Molecular FormulaC5H11Cl3O
Molecular Weight193.50 g/mol
Exact Mass191.99
IUPAC Namemethane;1,1,1-trichloro-2-methylpropan-2-ol
SMILESC.CC(C)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O.CH4/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H4
InChIKeyXLHWXRKQBXFHFJ-UHFFFAOYSA-N
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 methane;1,1,1-trichloro-2-methylpropan-2-ol?
The IUPAC name of methane;1,1,1-trichloro-2-methylpropan-2-ol (CID 112756325) is methane;1,1,1-trichloro-2-methylpropan-2-ol.
What is the SMILES notation for methane;1,1,1-trichloro-2-methylpropan-2-ol?
The canonical SMILES for methane;1,1,1-trichloro-2-methylpropan-2-ol is C.CC(C)(O)C(Cl)(Cl)Cl.
What is the InChIKey of methane;1,1,1-trichloro-2-methylpropan-2-ol?
The InChIKey is XLHWXRKQBXFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O.CH4/c1-3(2,8)4(5,6)7;/h8H,1-2H3;1H4.
What are the key properties of methane;1,1,1-trichloro-2-methylpropan-2-ol?
methane;1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 193.50 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 112756325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).