[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C16H18F3NO4 — CID 55314147

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4/c1-4-20(9-11(2)3)14(21)10-23-15(22)12-5-7-13(8-6-12)24-16(17,18)19/h5-8H,2,4,9-10H2,1,3H3
InChIKeyJBYVFUNZCDREKZ-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.17
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 55314147) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID55314147
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO4/c1-4-20(9-11(2)3)14(21)10-23-15(22)12-5-7-13(8-6-12)24-16(17,18)19/h5-8H,2,4,9-10H2,1,3H3
InChIKeyJBYVFUNZCDREKZ-UHFFFAOYSA-N
XLogP3.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 55318805
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55316186
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55473542
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 55314069
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55314057
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011208
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55320204
N-ethyl-2-(4-methylphenoxy)-N-(2-methylprop-2-enyl)acetamide
CID 78762140
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18077413

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 55314147) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is JBYVFUNZCDREKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-4-20(9-11(2)3)14(21)10-23-15(22)12-5-7-13(8-6-12)24-16(17,18)19/h5-8H,2,4,9-10H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 345.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 55314147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).