2,2,2-trichloro-1-phenylethanol

C8H7Cl3O — CID 16150

IUPAC2,2,2-trichloro-1-phenylethanol
SMILESOC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
InChIKeyABFRBTDJEKZSRM-UHFFFAOYSA-N
MW225.50 g/mol
LogP3.09
Rot. Bonds1

About 2,2,2-trichloro-1-phenylethanol

2,2,2-trichloro-1-phenylethanol (PubChem CID 16150) has the molecular formula C8H7Cl3O and a molecular weight of 225.50 g/mol. Its IUPAC name is 2,2,2-trichloro-1-phenylethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1-phenylethanol
PubChem CID16150
Molecular FormulaC8H7Cl3O
Molecular Weight225.50 g/mol
Exact Mass223.96
IUPAC Name2,2,2-trichloro-1-phenylethanol
SMILESOC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
InChIKeyABFRBTDJEKZSRM-UHFFFAOYSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.50
LogP ≤ 53.09
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 2,2,2-trichloro-1-phenylethanol?
The IUPAC name of 2,2,2-trichloro-1-phenylethanol (CID 16150) is 2,2,2-trichloro-1-phenylethanol.
What is the SMILES notation for 2,2,2-trichloro-1-phenylethanol?
The canonical SMILES for 2,2,2-trichloro-1-phenylethanol is OC(c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-phenylethanol?
The InChIKey is ABFRBTDJEKZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H.
What are the key properties of 2,2,2-trichloro-1-phenylethanol?
2,2,2-trichloro-1-phenylethanol has a molecular weight of 225.50 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-phenylethanol is sourced from PubChem (CID 16150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).