[[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate

C14H13F6NO3 — CID 170765339

IUPAC[[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO3/c1-12(2,3)11(23)24-21-10(22)7-4-8(13(15,16)17)6-9(5-7)14(18,19)20/h4-6H,1-3H3,(H,21,22)
InChIKeyJPHKHMLGKHSDMU-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.96
Rot. Bonds1

About [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate

[[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate (PubChem CID 170765339) has the molecular formula C14H13F6NO3 and a molecular weight of 357.25 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
PubChem CID170765339
Molecular FormulaC14H13F6NO3
Molecular Weight357.25 g/mol
Exact Mass357.08
IUPAC Name[[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H13F6NO3/c1-12(2,3)11(23)24-21-10(22)7-4-8(13(15,16)17)6-9(5-7)14(18,19)20/h4-6H,1-3H3,(H,21,22)
InChIKeyJPHKHMLGKHSDMU-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate (CID 170765339) is [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The InChIKey is JPHKHMLGKHSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3/c1-12(2,3)11(23)24-21-10(22)7-4-8(13(15,16)17)6-9(5-7)14(18,19)20/h4-6H,1-3H3,(H,21,22).
What are the key properties of [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
[[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate has a molecular weight of 357.25 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 170765339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).