1,1,2-trichloroprop-2-en-1-ol

C3H3Cl3O — CID 21122566

IUPAC1,1,2-trichloroprop-2-en-1-ol
SMILESC=C(Cl)C(O)(Cl)Cl
InChIInChI=1S/C3H3Cl3O/c1-2(4)3(5,6)7/h7H,1H2
InChIKeyCFGBCZHQXURKJF-UHFFFAOYSA-N
MW161.41 g/mol
LogP1.86
Rot. Bonds1

About 1,1,2-trichloroprop-2-en-1-ol

1,1,2-trichloroprop-2-en-1-ol (PubChem CID 21122566) has the molecular formula C3H3Cl3O and a molecular weight of 161.41 g/mol. Its IUPAC name is 1,1,2-trichloroprop-2-en-1-ol.

Molecular Properties

Compound Name1,1,2-trichloroprop-2-en-1-ol
PubChem CID21122566
Molecular FormulaC3H3Cl3O
Molecular Weight161.41 g/mol
Exact Mass159.92
IUPAC Name1,1,2-trichloroprop-2-en-1-ol
SMILESC=C(Cl)C(O)(Cl)Cl
InChIInChI=1S/C3H3Cl3O/c1-2(4)3(5,6)7/h7H,1H2
InChIKeyCFGBCZHQXURKJF-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.41
LogP ≤ 51.86
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 1,1,2-trichloroprop-2-en-1-ol?
The IUPAC name of 1,1,2-trichloroprop-2-en-1-ol (CID 21122566) is 1,1,2-trichloroprop-2-en-1-ol.
What is the SMILES notation for 1,1,2-trichloroprop-2-en-1-ol?
The canonical SMILES for 1,1,2-trichloroprop-2-en-1-ol is C=C(Cl)C(O)(Cl)Cl.
What is the InChIKey of 1,1,2-trichloroprop-2-en-1-ol?
The InChIKey is CFGBCZHQXURKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O/c1-2(4)3(5,6)7/h7H,1H2.
What are the key properties of 1,1,2-trichloroprop-2-en-1-ol?
1,1,2-trichloroprop-2-en-1-ol has a molecular weight of 161.41 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroprop-2-en-1-ol is sourced from PubChem (CID 21122566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).