[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate

C6H7F3O3 — CID 134959676

IUPAC[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@](C)(C=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-4(11)12-5(2,3-10)6(7,8)9/h3H,1-2H3/t5-/m1/s1
InChIKeySVXJZGIDAVQJKB-RXMQYKEDSA-N
MW184.11 g/mol
LogP1.07
Rot. Bonds2

About [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate

[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate (PubChem CID 134959676) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate
PubChem CID134959676
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@](C)(C=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-4(11)12-5(2,3-10)6(7,8)9/h3H,1-2H3/t5-/m1/s1
InChIKeySVXJZGIDAVQJKB-RXMQYKEDSA-N
XLogP1.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate?
The IUPAC name of [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate (CID 134959676) is [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate is CC(=O)O[C@](C)(C=O)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate?
The InChIKey is SVXJZGIDAVQJKB-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-4(11)12-5(2,3-10)6(7,8)9/h3H,1-2H3/t5-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate?
[(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate has a molecular weight of 184.11 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-2-methyl-3-oxopropan-2-yl] acetate is sourced from PubChem (CID 134959676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).