(2,2,2-trifluoro-1-phenylethyl) acetate

C10H9F3O2 — CID 11830905

IUPAC(2,2,2-trifluoro-1-phenylethyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyMLUUTGMPDMTQFG-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.85
Rot. Bonds2

About (2,2,2-trifluoro-1-phenylethyl) acetate

(2,2,2-trifluoro-1-phenylethyl) acetate (PubChem CID 11830905) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) acetate
PubChem CID11830905
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyMLUUTGMPDMTQFG-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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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 (2,2,2-trifluoro-1-phenylethyl) acetate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) acetate (CID 11830905) is (2,2,2-trifluoro-1-phenylethyl) acetate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) acetate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) acetate is CC(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) acetate?
The InChIKey is MLUUTGMPDMTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) acetate?
(2,2,2-trifluoro-1-phenylethyl) acetate 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 (2,2,2-trifluoro-1-phenylethyl) acetate is sourced from PubChem (CID 11830905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).