[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C14H16F3NO3 — CID 2504289

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)18-11(19)8-21-12(20)9-5-4-6-10(7-9)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyZORHPOZDDFVGBQ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.78
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2504289) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID2504289
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)18-11(19)8-21-12(20)9-5-4-6-10(7-9)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyZORHPOZDDFVGBQ-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
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[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
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[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
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CID 2363934
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 2504289) is [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is CC(C)(C)NC(=O)COC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is ZORHPOZDDFVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,3)18-11(19)8-21-12(20)9-5-4-6-10(7-9)14(15,16)17/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 303.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2504289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).