1-phenylethyl 2,2,2-trifluoroacetate

C10H9F3O2 — CID 12886238

IUPAC1-phenylethyl 2,2,2-trifluoroacetate
SMILESCC(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
InChIKeyWVOSOYOZZDZROR-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.85
Rot. Bonds2

About 1-phenylethyl 2,2,2-trifluoroacetate

1-phenylethyl 2,2,2-trifluoroacetate (PubChem CID 12886238) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1-phenylethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-phenylethyl 2,2,2-trifluoroacetate
PubChem CID12886238
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name1-phenylethyl 2,2,2-trifluoroacetate
SMILESCC(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
InChIKeyWVOSOYOZZDZROR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-phenylethyl 2,2,2-trifluoroacetate (CID 12886238) is 1-phenylethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-phenylethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-phenylethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2,2,2-trifluoroacetate?
The InChIKey is WVOSOYOZZDZROR-UHFFFAOYSA-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.
What are the key properties of 1-phenylethyl 2,2,2-trifluoroacetate?
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 1-phenylethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 12886238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).