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

C16H11F3O3 — CID 101242686

IUPAC[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)14(13(20)11-7-3-1-4-8-11)22-15(21)12-9-5-2-6-10-12/h1-10,14H/t14-/m0/s1
InChIKeyLMUWFLJMHATKIP-AWEZNQCLSA-N
MW308.25 g/mol
LogP3.66
Rot. Bonds4

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

[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate (PubChem CID 101242686) has the molecular formula C16H11F3O3 and a molecular weight of 308.25 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
PubChem CID101242686
Molecular FormulaC16H11F3O3
Molecular Weight308.25 g/mol
Exact Mass308.07
IUPAC Name[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)14(13(20)11-7-3-1-4-8-11)22-15(21)12-9-5-2-6-10-12/h1-10,14H/t14-/m0/s1
InChIKeyLMUWFLJMHATKIP-AWEZNQCLSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11064283
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(2-oxo-1,2-diphenylethyl) 4-(trifluoromethoxy)benzoate
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[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
[2-oxo-2-phenyl-1-(4-propan-2-ylbenzoyl)oxyethyl] 4-propan-2-ylbenzoate
CID 175385825
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
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CID 139882514

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate?
The IUPAC name of [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate (CID 101242686) is [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate?
The canonical SMILES for [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate is O=C(O[C@@H](C(=O)c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate?
The InChIKey is LMUWFLJMHATKIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-16(18,19)14(13(20)11-7-3-1-4-8-11)22-15(21)12-9-5-2-6-10-12/h1-10,14H/t14-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate?
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate has a molecular weight of 308.25 g/mol, XLogP of 3.66, 4 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-oxo-3-phenylpropan-2-yl] benzoate is sourced from PubChem (CID 101242686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).