ethyl 2-benzyl-3,3,3-trifluoropropanoate

C12H13F3O2 — CID 11032151

IUPACethyl 2-benzyl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-2-17-11(16)10(12(13,14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyBMJKXFOXXSIRLD-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-benzyl-3,3,3-trifluoropropanoate

ethyl 2-benzyl-3,3,3-trifluoropropanoate (PubChem CID 11032151) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 2-benzyl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3,3,3-trifluoropropanoate
PubChem CID11032151
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameethyl 2-benzyl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-2-17-11(16)10(12(13,14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyBMJKXFOXXSIRLD-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 ethyl 2-benzyl-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-benzyl-3,3,3-trifluoropropanoate (CID 11032151) is ethyl 2-benzyl-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-benzyl-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-benzyl-3,3,3-trifluoropropanoate is CCOC(=O)C(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzyl-3,3,3-trifluoropropanoate?
The InChIKey is BMJKXFOXXSIRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-2-17-11(16)10(12(13,14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 2-benzyl-3,3,3-trifluoropropanoate?
ethyl 2-benzyl-3,3,3-trifluoropropanoate 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 ethyl 2-benzyl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 11032151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).