methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate

C12H10F3NO3 — CID 142040543

IUPACmethyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C=CC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-19-11(18)8-4-2-3-5-9(8)16-10(17)6-7-12(13,14)15/h2-7H,1H3,(H,16,17)
InChIKeyXBMQXWMYQBDSLV-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.53
Rot. Bonds3

About methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate

methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate (PubChem CID 142040543) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate
PubChem CID142040543
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C=CC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c1-19-11(18)8-4-2-3-5-9(8)16-10(17)6-7-12(13,14)15/h2-7H,1H3,(H,16,17)
InChIKeyXBMQXWMYQBDSLV-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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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Related Compounds

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methyl 2-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzoate
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methyl 2-(2,2-dichloropropanoylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate?
The IUPAC name of methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate (CID 142040543) is methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate.
What is the SMILES notation for methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate?
The canonical SMILES for methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate is COC(=O)c1ccccc1NC(=O)C=CC(F)(F)F.
What is the InChIKey of methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate?
The InChIKey is XBMQXWMYQBDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-19-11(18)8-4-2-3-5-9(8)16-10(17)6-7-12(13,14)15/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate?
methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate has a molecular weight of 273.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,4-trifluorobut-2-enoylamino)benzoate is sourced from PubChem (CID 142040543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).