methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate

C12H10F3NO4 — CID 177474866

IUPACmethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO4/c1-20-10(18)8-4-2-7(3-5-8)9(17)6-16-11(19)12(13,14)15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyCUTNVYPITXLURK-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.33
Rot. Bonds4

About methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate

methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate (PubChem CID 177474866) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate
PubChem CID177474866
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Namemethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO4/c1-20-10(18)8-4-2-7(3-5-8)9(17)6-16-11(19)12(13,14)15/h2-5H,6H2,1H3,(H,16,19)
InChIKeyCUTNVYPITXLURK-UHFFFAOYSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate
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methyl 4-(1,1-difluoropropyl)benzoate
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tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
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methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate?
The IUPAC name of methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate (CID 177474866) is methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate is COC(=O)c1ccc(C(=O)CNC(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate?
The InChIKey is CUTNVYPITXLURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-20-10(18)8-4-2-7(3-5-8)9(17)6-16-11(19)12(13,14)15/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate?
methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate has a molecular weight of 289.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate is sourced from PubChem (CID 177474866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).