[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate

C10H7F3O3 — CID 11064283

IUPAC[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O3/c11-10(12,13)8(6-14)16-9(15)7-4-2-1-3-5-7/h1-6,8H/t8-/m0/s1
InChIKeyPJDUARMDPLOAOQ-QMMMGPOBSA-N
MW232.16 g/mol
LogP1.97
Rot. Bonds3

About [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate

[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate (PubChem CID 11064283) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
PubChem CID11064283
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3O3/c11-10(12,13)8(6-14)16-9(15)7-4-2-1-3-5-7/h1-6,8H/t8-/m0/s1
InChIKeyPJDUARMDPLOAOQ-QMMMGPOBSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
2-benzoyloxy-2-chloroacetic acid
CID 173354746
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate?
The IUPAC name of [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate (CID 11064283) is [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate is O=C[C@H](OC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate?
The InChIKey is PJDUARMDPLOAOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7F3O3/c11-10(12,13)8(6-14)16-9(15)7-4-2-1-3-5-7/h1-6,8H/t8-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate?
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate has a molecular weight of 232.16 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate is sourced from PubChem (CID 11064283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).