4-(trichloromethyl)phenol

C7H5Cl3O — CID 21200855

IUPAC4-(trichloromethyl)phenol
SMILESOc1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChIKeyGCRKDRWQBLESLI-UHFFFAOYSA-N
MW211.48 g/mol
LogP3.22
Rot. Bonds

About 4-(trichloromethyl)phenol

4-(trichloromethyl)phenol (PubChem CID 21200855) has the molecular formula C7H5Cl3O and a molecular weight of 211.48 g/mol. Its IUPAC name is 4-(trichloromethyl)phenol.

Molecular Properties

Compound Name4-(trichloromethyl)phenol
PubChem CID21200855
Molecular FormulaC7H5Cl3O
Molecular Weight211.48 g/mol
Exact Mass209.94
IUPAC Name4-(trichloromethyl)phenol
SMILESOc1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChIKeyGCRKDRWQBLESLI-UHFFFAOYSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.48
LogP ≤ 53.22
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 4-(trichloromethyl)phenol?
The IUPAC name of 4-(trichloromethyl)phenol (CID 21200855) is 4-(trichloromethyl)phenol.
What is the SMILES notation for 4-(trichloromethyl)phenol?
The canonical SMILES for 4-(trichloromethyl)phenol is Oc1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-(trichloromethyl)phenol?
The InChIKey is GCRKDRWQBLESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H.
What are the key properties of 4-(trichloromethyl)phenol?
4-(trichloromethyl)phenol has a molecular weight of 211.48 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trichloromethyl)phenol is sourced from PubChem (CID 21200855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).