ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate

C19H18F3NO4 — CID 2728966

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO4/c1-2-26-17(25)18(19(20,21)22,27-13-14-9-5-3-6-10-14)23-16(24)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,23,24)
InChIKeySJABEXFYQCLCEF-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate (PubChem CID 2728966) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate
PubChem CID2728966
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO4/c1-2-26-17(25)18(19(20,21)22,27-13-14-9-5-3-6-10-14)23-16(24)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,23,24)
InChIKeySJABEXFYQCLCEF-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate (CID 2728966) is ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate is CCOC(=O)C(NC(=O)c1ccccc1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
The InChIKey is SJABEXFYQCLCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-2-26-17(25)18(19(20,21)22,27-13-14-9-5-3-6-10-14)23-16(24)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,23,24).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate has a molecular weight of 381.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-phenylmethoxypropanoate is sourced from PubChem (CID 2728966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).