methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate

C12H10F3NO3 — CID 167119302

IUPACmethyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C12H10F3NO3/c1-7(11(18)19-2)16-10(17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,1H2,2H3,(H,16,17)
InChIKeyFVIMOYVEPLZDJQ-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.12
Rot. Bonds3

About methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate

methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate (PubChem CID 167119302) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate
PubChem CID167119302
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate
SMILESC=C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C12H10F3NO3/c1-7(11(18)19-2)16-10(17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,1H2,2H3,(H,16,17)
InChIKeyFVIMOYVEPLZDJQ-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate (CID 167119302) is methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate is C=C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate?
The InChIKey is FVIMOYVEPLZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-7(11(18)19-2)16-10(17)8-3-5-9(6-4-8)12(13,14)15/h3-6H,1H2,2H3,(H,16,17).
What are the key properties of methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate?
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate has a molecular weight of 273.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 167119302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).