2-phenylethyl 2,2,2-trifluoroacetate

C10H9F3O2 — CID 568853

IUPAC2-phenylethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c11-10(12,13)9(14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyJQKSSRRXELCGQS-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.33
Rot. Bonds3

About 2-phenylethyl 2,2,2-trifluoroacetate

2-phenylethyl 2,2,2-trifluoroacetate (PubChem CID 568853) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-phenylethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-phenylethyl 2,2,2-trifluoroacetate
PubChem CID568853
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name2-phenylethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c11-10(12,13)9(14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyJQKSSRRXELCGQS-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
2-Phenylethyl formate
CID 7711
Phenylethyl isovalerate
CID 8792
Ethyl 3-phenylpropionate
CID 16237
3-Phenylpropyl acetate
CID 31226

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-phenylethyl 2,2,2-trifluoroacetate (CID 568853) is 2-phenylethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-phenylethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-phenylethyl 2,2,2-trifluoroacetate is O=C(OCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenylethyl 2,2,2-trifluoroacetate?
The InChIKey is JQKSSRRXELCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)9(14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-phenylethyl 2,2,2-trifluoroacetate?
2-phenylethyl 2,2,2-trifluoroacetate has a molecular weight of 218.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 568853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).