[[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate

C13H14F3NO3 — CID 102141095

IUPAC[[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)11(19)20-17-10(18)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3,(H,17,18)
InChIKeyYORATVGMXJMSMT-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.94
Rot. Bonds1

About [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate

[[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate (PubChem CID 102141095) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
PubChem CID102141095
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-12(2,3)11(19)20-17-10(18)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3,(H,17,18)
InChIKeyYORATVGMXJMSMT-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate (CID 102141095) is [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The InChIKey is YORATVGMXJMSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(2,3)11(19)20-17-10(18)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3,(H,17,18).
What are the key properties of [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
[[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate has a molecular weight of 289.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 102141095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).