2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate

C16H16F3NO4 — CID 59157295

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(/C(=N\C)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4/c1-10(2)14(21)23-8-9-24-15(22)12-6-4-11(5-7-12)13(20-3)16(17,18)19/h4-7H,1,8-9H2,2-3H3/b20-13+
InChIKeyAMAPWAXGUHDVLQ-DEDYPNTBSA-N
MW343.30 g/mol
LogP2.94
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate (PubChem CID 59157295) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate
PubChem CID59157295
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(/C(=N\C)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO4/c1-10(2)14(21)23-8-9-24-15(22)12-6-4-11(5-7-12)13(20-3)16(17,18)19/h4-7H,1,8-9H2,2-3H3/b20-13+
InChIKeyAMAPWAXGUHDVLQ-DEDYPNTBSA-N
XLogP2.94
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate (CID 59157295) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(/C(=N\C)C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
The InChIKey is AMAPWAXGUHDVLQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-10(2)14(21)23-8-9-24-15(22)12-6-4-11(5-7-12)13(20-3)16(17,18)19/h4-7H,1,8-9H2,2-3H3/b20-13+.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate has a molecular weight of 343.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate is sourced from PubChem (CID 59157295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).