[(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate

C9H12ClF3O3 — CID 57462241

IUPAC[(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@](C)(C(=O)Cl)C(CF)(CF)CF
InChIInChI=1S/C9H12ClF3O3/c1-6(14)16-8(2,7(10)15)9(3-11,4-12)5-13/h3-5H2,1-2H3/t8-/m1/s1
InChIKeyFUZSGBKUWGKENQ-MRVPVSSYSA-N
MW260.64 g/mol
LogP1.97
Rot. Bonds6

About [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate

[(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate (PubChem CID 57462241) has the molecular formula C9H12ClF3O3 and a molecular weight of 260.64 g/mol. Its IUPAC name is [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate
PubChem CID57462241
Molecular FormulaC9H12ClF3O3
Molecular Weight260.64 g/mol
Exact Mass260.04
IUPAC Name[(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate
SMILESCC(=O)O[C@](C)(C(=O)Cl)C(CF)(CF)CF
InChIInChI=1S/C9H12ClF3O3/c1-6(14)16-8(2,7(10)15)9(3-11,4-12)5-13/h3-5H2,1-2H3/t8-/m1/s1
InChIKeyFUZSGBKUWGKENQ-MRVPVSSYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.64
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate?
The IUPAC name of [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate (CID 57462241) is [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate?
The canonical SMILES for [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate is CC(=O)O[C@](C)(C(=O)Cl)C(CF)(CF)CF.
What is the InChIKey of [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate?
The InChIKey is FUZSGBKUWGKENQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12ClF3O3/c1-6(14)16-8(2,7(10)15)9(3-11,4-12)5-13/h3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate?
[(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate has a molecular weight of 260.64 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-chloro-4-fluoro-3,3-bis(fluoromethyl)-2-methyl-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 57462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).