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

C6H13Cl3O2 — CID 88520604

IUPACethanol;1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl.CCO
InChIInChI=1S/C4H7Cl3O.C2H6O/c1-3(2,8)4(5,6)7;1-2-3/h8H,1-2H3;3H,2H2,1H3
InChIKeyLFVZGDRDCGNRLX-UHFFFAOYSA-N
MW223.53 g/mol
LogP2.13
Rot. Bonds

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

ethanol;1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 88520604) has the molecular formula C6H13Cl3O2 and a molecular weight of 223.53 g/mol. Its IUPAC name is ethanol;1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

Compound Nameethanol;1,1,1-trichloro-2-methylpropan-2-ol
PubChem CID88520604
Molecular FormulaC6H13Cl3O2
Molecular Weight223.53 g/mol
Exact Mass222.00
IUPAC Nameethanol;1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl.CCO
InChIInChI=1S/C4H7Cl3O.C2H6O/c1-3(2,8)4(5,6)7;1-2-3/h8H,1-2H3;3H,2H2,1H3
InChIKeyLFVZGDRDCGNRLX-UHFFFAOYSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
CID 5284505
ethanol;tetrachloromethane
CID 23446399
hydroxy-oxo-sulfanylphosphanium;1,1,1-trichloro-2-methylpropan-2-ol
CID 158091534
chloroform;ethanol;tetrachloromethane;hydrate
CID 174619658
(dichloromethane);ethanol
CID 173133472
ethanol;methanol;2-methylpropan-2-ol;propan-2-ol
CID 157184290
1-amino-2-methylpropan-2-ol;ethanol;tantalum
CID 174826952
2,5-dichlorohexane-2,5-diol
CID 151144167
2-chloro-2-methylbutane;methanol
CID 88619841
CID 6327572
CID 6327572
ethanol;palladium
CID 87368677
ethanol iodide
CID 22987629

Frequently Asked Questions

What is the IUPAC name of ethanol;1,1,1-trichloro-2-methylpropan-2-ol?
The IUPAC name of ethanol;1,1,1-trichloro-2-methylpropan-2-ol (CID 88520604) is ethanol;1,1,1-trichloro-2-methylpropan-2-ol.
What is the SMILES notation for ethanol;1,1,1-trichloro-2-methylpropan-2-ol?
The canonical SMILES for ethanol;1,1,1-trichloro-2-methylpropan-2-ol is CC(C)(O)C(Cl)(Cl)Cl.CCO.
What is the InChIKey of ethanol;1,1,1-trichloro-2-methylpropan-2-ol?
The InChIKey is LFVZGDRDCGNRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O.C2H6O/c1-3(2,8)4(5,6)7;1-2-3/h8H,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;1,1,1-trichloro-2-methylpropan-2-ol?
ethanol;1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 223.53 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 88520604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).