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

C13H13F4NO3 — CID 170765278

IUPAC[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H13F4NO3/c1-12(2,3)11(20)21-18-10(19)8-6-7(13(15,16)17)4-5-9(8)14/h4-6H,1-3H3,(H,18,19)
InChIKeyLEJHXSACGWCDDT-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.08
Rot. Bonds1

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

[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate (PubChem CID 170765278) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
PubChem CID170765278
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H13F4NO3/c1-12(2,3)11(20)21-18-10(19)8-6-7(13(15,16)17)4-5-9(8)14/h4-6H,1-3H3,(H,18,19)
InChIKeyLEJHXSACGWCDDT-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.08
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 [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate (CID 170765278) is [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
The InChIKey is LEJHXSACGWCDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-12(2,3)11(20)21-18-10(19)8-6-7(13(15,16)17)4-5-9(8)14/h4-6H,1-3H3,(H,18,19).
What are the key properties of [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate?
[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate has a molecular weight of 307.24 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 170765278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).