[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate

C10H9F3O2 — CID 12886240

IUPAC[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESC[C@@H](OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O2/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13/h2-7H,1H3/t7-/m1/s1
InChIKeyWVOSOYOZZDZROR-SSDOTTSWSA-N
MW218.17 g/mol
LogP2.85
Rot. Bonds2

About [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 12886240) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID12886240
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESC[C@@H](OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O2/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13/h2-7H,1H3/t7-/m1/s1
InChIKeyWVOSOYOZZDZROR-SSDOTTSWSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl acetate
CID 8785
Benzyl formate
CID 7708
Benzyl butyrate
CID 7650
Benzyl tiglate
CID 250096
Benzyl bromoacetate
CID 62576
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
Benzyl acetoacetate
CID 142266

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate (CID 12886240) is [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate is C[C@@H](OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is WVOSOYOZZDZROR-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-7(8-5-3-2-4-6-8)15-9(14)10(11,12)13/h2-7H,1H3/t7-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 218.17 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 12886240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).