tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate

C9H12ClF3O3 — CID 171780442

IUPACtert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CCl)C(=O)C(F)(F)F
InChIInChI=1S/C9H12ClF3O3/c1-8(2,3)16-7(15)5(4-10)6(14)9(11,12)13/h5H,4H2,1-3H3
InChIKeyPNWJRCWOAMNJQO-UHFFFAOYSA-N
MW260.64 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate

tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 171780442) has the molecular formula C9H12ClF3O3 and a molecular weight of 260.64 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
PubChem CID171780442
Molecular FormulaC9H12ClF3O3
Molecular Weight260.64 g/mol
Exact Mass260.04
IUPAC Nametert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
SMILESCC(C)(C)OC(=O)C(CCl)C(=O)C(F)(F)F
InChIInChI=1S/C9H12ClF3O3/c1-8(2,3)16-7(15)5(4-10)6(14)9(11,12)13/h5H,4H2,1-3H3
InChIKeyPNWJRCWOAMNJQO-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate (CID 171780442) is tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate is CC(C)(C)OC(=O)C(CCl)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is PNWJRCWOAMNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3O3/c1-8(2,3)16-7(15)5(4-10)6(14)9(11,12)13/h5H,4H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate?
tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 260.64 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 171780442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).