[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate

C17H15F3O2 — CID 164670469

IUPAC[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F3O2/c1-12(21)22-16(14-10-6-3-7-11-14)15(17(18,19)20)13-8-4-2-5-9-13/h2-11,15-16H,1H3/t15-,16-/m1/s1
InChIKeyBGGUNBOEZFUAGF-HZPDHXFCSA-N
MW308.30 g/mol
LogP4.64
Rot. Bonds4

About [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate

[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate (PubChem CID 164670469) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
PubChem CID164670469
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F3O2/c1-12(21)22-16(14-10-6-3-7-11-14)15(17(18,19)20)13-8-4-2-5-9-13/h2-11,15-16H,1H3/t15-,16-/m1/s1
InChIKeyBGGUNBOEZFUAGF-HZPDHXFCSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate?
The IUPAC name of [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate (CID 164670469) is [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate.
What is the SMILES notation for [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate?
The canonical SMILES for [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate is CC(=O)O[C@H](c1ccccc1)[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate?
The InChIKey is BGGUNBOEZFUAGF-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-12(21)22-16(14-10-6-3-7-11-14)15(17(18,19)20)13-8-4-2-5-9-13/h2-11,15-16H,1H3/t15-,16-/m1/s1.
What are the key properties of [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate?
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate has a molecular weight of 308.30 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate is sourced from PubChem (CID 164670469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).