2,2,2-trichloro-1-(4-methoxyphenyl)ethanol

C9H9Cl3O2 — CID 5177931

IUPAC2,2,2-trichloro-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H9Cl3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8,13H,1H3
InChIKeyDQMIPRIVNVYSDB-UHFFFAOYSA-N
MW255.53 g/mol
LogP3.10
Rot. Bonds2

About 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol

2,2,2-trichloro-1-(4-methoxyphenyl)ethanol (PubChem CID 5177931) has the molecular formula C9H9Cl3O2 and a molecular weight of 255.53 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-methoxyphenyl)ethanol
PubChem CID5177931
Molecular FormulaC9H9Cl3O2
Molecular Weight255.53 g/mol
Exact Mass253.97
IUPAC Name2,2,2-trichloro-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C9H9Cl3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8,13H,1H3
InChIKeyDQMIPRIVNVYSDB-UHFFFAOYSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)ethanol?
The IUPAC name of 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol (CID 5177931) is 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol is COc1ccc(C(O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol?
The InChIKey is DQMIPRIVNVYSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8,13H,1H3.
What are the key properties of 2,2,2-trichloro-1-(4-methoxyphenyl)ethanol?
2,2,2-trichloro-1-(4-methoxyphenyl)ethanol has a molecular weight of 255.53 g/mol, XLogP of 3.10, 2 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-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 5177931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).