dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate

C5H5Cl2F3O3 — CID 175225755

IUPACdichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESO=C(CC(O)C(F)(F)F)OC(Cl)Cl
InChIInChI=1S/C5H5Cl2F3O3/c6-4(7)13-3(12)1-2(11)5(8,9)10/h2,4,11H,1H2
InChIKeyVOCKTFNFWFODOO-UHFFFAOYSA-N
MW240.99 g/mol
LogP1.60
Rot. Bonds3

About dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate

dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 175225755) has the molecular formula C5H5Cl2F3O3 and a molecular weight of 240.99 g/mol. Its IUPAC name is dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Namedichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID175225755
Molecular FormulaC5H5Cl2F3O3
Molecular Weight240.99 g/mol
Exact Mass239.96
IUPAC Namedichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESO=C(CC(O)C(F)(F)F)OC(Cl)Cl
InChIInChI=1S/C5H5Cl2F3O3/c6-4(7)13-3(12)1-2(11)5(8,9)10/h2,4,11H,1H2
InChIKeyVOCKTFNFWFODOO-UHFFFAOYSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.99
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate (CID 175225755) is dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate is O=C(CC(O)C(F)(F)F)OC(Cl)Cl.
What is the InChIKey of dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is VOCKTFNFWFODOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl2F3O3/c6-4(7)13-3(12)1-2(11)5(8,9)10/h2,4,11H,1H2.
What are the key properties of dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate?
dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 240.99 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethyl 4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 175225755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).