2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate

C20H15F6NO3 — CID 56961830

IUPAC2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
SMILESC=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C20H15F6NO3/c1-12(17(28)27-10-13-6-3-2-4-7-13)11-30-18(29)16-14(19(21,22)23)8-5-9-15(16)20(24,25)26/h2-9H,1,10-11H2,(H,27,28)
InChIKeyYVRPNJWMIOZDRD-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.75
Rot. Bonds6

About 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate

2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate (PubChem CID 56961830) has the molecular formula C20H15F6NO3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
PubChem CID56961830
Molecular FormulaC20H15F6NO3
Molecular Weight431.33 g/mol
Exact Mass431.10
IUPAC Name2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
SMILESC=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)NCc1ccccc1
InChIInChI=1S/C20H15F6NO3/c1-12(17(28)27-10-13-6-3-2-4-7-13)11-30-18(29)16-14(19(21,22)23)8-5-9-15(16)20(24,25)26/h2-9H,1,10-11H2,(H,27,28)
InChIKeyYVRPNJWMIOZDRD-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.75
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 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate (CID 56961830) is 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate is C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)NCc1ccccc1.
What is the InChIKey of 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is YVRPNJWMIOZDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6NO3/c1-12(17(28)27-10-13-6-3-2-4-7-13)11-30-18(29)16-14(19(21,22)23)8-5-9-15(16)20(24,25)26/h2-9H,1,10-11H2,(H,27,28).
What are the key properties of 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate?
2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 431.33 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoyl)prop-2-enyl 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 56961830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).