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

C10H8F3NO3 — CID 786481

IUPACmethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)
InChIKeyMDDVOSSRTNAXHJ-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.97
Rot. Bonds2

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

methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 786481) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID786481
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Namemethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)
InChIKeyMDDVOSSRTNAXHJ-UHFFFAOYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 786481) is methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is MDDVOSSRTNAXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16).
What are the key properties of methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 247.17 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 786481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).