[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate

C18H17F3O4 — CID 11337171

IUPAC[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate
SMILESO=C(O[C@@H](COCc1ccccc1)[C@H](O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H17F3O4/c19-18(20,21)16(22)15(12-24-11-13-7-3-1-4-8-13)25-17(23)14-9-5-2-6-10-14/h1-10,15-16,22H,11-12H2/t15-,16-/m0/s1
InChIKeyQJDDXXVNIZAKCI-HOTGVXAUSA-N
MW354.32 g/mol
LogP3.35
Rot. Bonds7

About [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate

[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate (PubChem CID 11337171) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate
PubChem CID11337171
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate
SMILESO=C(O[C@@H](COCc1ccccc1)[C@H](O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H17F3O4/c19-18(20,21)16(22)15(12-24-11-13-7-3-1-4-8-13)25-17(23)14-9-5-2-6-10-14/h1-10,15-16,22H,11-12H2/t15-,16-/m0/s1
InChIKeyQJDDXXVNIZAKCI-HOTGVXAUSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate?
The IUPAC name of [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate (CID 11337171) is [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate.
What is the SMILES notation for [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate?
The canonical SMILES for [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate is O=C(O[C@@H](COCc1ccccc1)[C@H](O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate?
The InChIKey is QJDDXXVNIZAKCI-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17F3O4/c19-18(20,21)16(22)15(12-24-11-13-7-3-1-4-8-13)25-17(23)14-9-5-2-6-10-14/h1-10,15-16,22H,11-12H2/t15-,16-/m0/s1.
What are the key properties of [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate?
[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate has a molecular weight of 354.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylmethoxybutan-2-yl] benzoate is sourced from PubChem (CID 11337171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).