ethyl 2-benzamido-3,3,3-trifluoropropanoate

C12H12F3NO3 — CID 3740884

IUPACethyl 2-benzamido-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)9(12(13,14)15)16-10(17)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,16,17)
InChIKeyOGECAYAKLYEZCM-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2-benzamido-3,3,3-trifluoropropanoate

ethyl 2-benzamido-3,3,3-trifluoropropanoate (PubChem CID 3740884) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoropropanoate
PubChem CID3740884
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)9(12(13,14)15)16-10(17)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,16,17)
InChIKeyOGECAYAKLYEZCM-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoropropanoate (CID 3740884) is ethyl 2-benzamido-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoropropanoate?
The InChIKey is OGECAYAKLYEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-19-11(18)9(12(13,14)15)16-10(17)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoropropanoate?
ethyl 2-benzamido-3,3,3-trifluoropropanoate has a molecular weight of 275.23 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoropropanoate is sourced from PubChem (CID 3740884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).