2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate

C12H13F3O2 — CID 11736713

IUPAC2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(12(13,14)15)11(16)17-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyOFMDZHRBKBHCGQ-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.97
Rot. Bonds4

About 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate

2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 11736713) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID11736713
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(12(13,14)15)11(16)17-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyOFMDZHRBKBHCGQ-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate (CID 11736713) is 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is OFMDZHRBKBHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-9(12(13,14)15)11(16)17-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate?
2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 246.23 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 11736713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).