[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate

C14H16F3NO4 — CID 2448929

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO4/c1-9(2)22-11-5-3-10(4-6-11)13(20)21-7-12(19)18-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyCGJOSXYODOYHBX-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.31
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate (PubChem CID 2448929) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
PubChem CID2448929
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO4/c1-9(2)22-11-5-3-10(4-6-11)13(20)21-7-12(19)18-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyCGJOSXYODOYHBX-UHFFFAOYSA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603418
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603569
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46617845
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
CID 26734941
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2445173
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 29169567

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate (CID 2448929) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate?
The InChIKey is CGJOSXYODOYHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-9(2)22-11-5-3-10(4-6-11)13(20)21-7-12(19)18-8-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate has a molecular weight of 319.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 2448929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).