[[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate

C17H21F4NO4 — CID 90725581

IUPAC[[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)ON(OC(=O)C(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)14(24)25-22(26-16(4,5)6)13(23)10-8-7-9-11(12(10)18)17(19,20)21/h7-9H,1-6H3
InChIKeyBFVCRJGBDGBKIQ-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.52
Rot. Bonds2

About [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate

[[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate (PubChem CID 90725581) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate
PubChem CID90725581
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name[[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)ON(OC(=O)C(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)14(24)25-22(26-16(4,5)6)13(23)10-8-7-9-11(12(10)18)17(19,20)21/h7-9H,1-6H3
InChIKeyBFVCRJGBDGBKIQ-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(pivaloyloxy)benzamide
CID 1482244
N-methoxy-3-(trifluoromethyl)benzamide
CID 53689190
N-(Pivaloyloxy)-4-(trifluoromethyl)benzamide
CID 102141095
3-(Trifluoromethyl)-N-(pivaloyloxy)benzamide
CID 138975212
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(trifluoromethyl)benzoyl]carbamate
CID 154709957
[(3-Methylbenzoyl)amino] 2,2-dimethylpropanoate
CID 135073750
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
Acetic acid;3-(trifluoromethyl)benzamide
CID 19864609
N-ethoxy-3-(trifluoromethyl)benzamide
CID 45805079
Benzamido 3,3,3-trifluoropropanoate
CID 57291883
3-fluoro-N,N-dimethoxy-5-(trifluoromethyl)benzamide
CID 58962590
2-fluoro-N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82723802

Frequently Asked Questions

What is the IUPAC name of [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate (CID 90725581) is [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate is CC(C)(C)ON(OC(=O)C(C)(C)C)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate?
The InChIKey is BFVCRJGBDGBKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO4/c1-15(2,3)14(24)25-22(26-16(4,5)6)13(23)10-8-7-9-11(12(10)18)17(19,20)21/h7-9H,1-6H3.
What are the key properties of [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate?
[[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate has a molecular weight of 379.35 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 90725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).