methyl 3,3,3-trifluoro-2-phenylpropanoate

C10H9F3O2 — CID 15339959

IUPACmethyl 3,3,3-trifluoro-2-phenylpropanoate
SMILESCOC(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-15-9(14)8(10(11,12)13)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyKJBFYUNCVGESFQ-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.51
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-phenylpropanoate

methyl 3,3,3-trifluoro-2-phenylpropanoate (PubChem CID 15339959) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-phenylpropanoate
PubChem CID15339959
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Namemethyl 3,3,3-trifluoro-2-phenylpropanoate
SMILESCOC(=O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-15-9(14)8(10(11,12)13)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyKJBFYUNCVGESFQ-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-phenylpropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-phenylpropanoate (CID 15339959) is methyl 3,3,3-trifluoro-2-phenylpropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-phenylpropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-phenylpropanoate is COC(=O)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-phenylpropanoate?
The InChIKey is KJBFYUNCVGESFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-15-9(14)8(10(11,12)13)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-phenylpropanoate?
methyl 3,3,3-trifluoro-2-phenylpropanoate has a molecular weight of 218.17 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-phenylpropanoate is sourced from PubChem (CID 15339959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).