[[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate

C17H21F4NO4 — CID 87301351

IUPAC[[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate
SMILESCC(C)(C)CC(C)(C)ON(OC=O)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)9-16(4,5)26-22(25-10-23)14(24)11-7-6-8-12(13(11)18)17(19,20)21/h6-8,10H,9H2,1-5H3
InChIKeyDTALIYGKTHOEEJ-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.52
Rot. Bonds6

About [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate

[[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate (PubChem CID 87301351) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate.

Molecular Properties

Compound Name[[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate
PubChem CID87301351
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name[[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate
SMILESCC(C)(C)CC(C)(C)ON(OC=O)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H21F4NO4/c1-15(2,3)9-16(4,5)26-22(25-10-23)14(24)11-7-6-8-12(13(11)18)17(19,20)21/h6-8,10H,9H2,1-5H3
InChIKeyDTALIYGKTHOEEJ-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(Trifluoromethyl)-N-(pivaloyloxy)benzamide
CID 138975212
3-fluoro-N,N-dimethoxy-5-(trifluoromethyl)benzamide
CID 58962590
2-fluoro-N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82723802
tert-butyl N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-[(2-methylpropan-2-yl)oxy]carbamate
CID 87106900
[2-Fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)carbamic acid
CID 87106901
[2-Fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]carbamic acid
CID 87107805
Tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium
CID 87301350
[[2-Fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate
CID 87890765
[[2-Fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate
CID 90725581
[(2-Fluoro-5-methylbenzoyl)amino] 2,2-dimethylpropanoate
CID 170765269
[[2-Fluoro-5-(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
CID 170765278
[[3,5-Bis(trifluoromethyl)benzoyl]amino] 2,2-dimethylpropanoate
CID 170765339

Frequently Asked Questions

What is the IUPAC name of [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate?
The IUPAC name of [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate (CID 87301351) is [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate.
What is the SMILES notation for [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate?
The canonical SMILES for [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate is CC(C)(C)CC(C)(C)ON(OC=O)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate?
The InChIKey is DTALIYGKTHOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO4/c1-15(2,3)9-16(4,5)26-22(25-10-23)14(24)11-7-6-8-12(13(11)18)17(19,20)21/h6-8,10H,9H2,1-5H3.
What are the key properties of [[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate?
[[2-fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate has a molecular weight of 379.35 g/mol, XLogP of 4.52, 6 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]-(2,4,4-trimethylpentan-2-yloxy)amino] formate is sourced from PubChem (CID 87301351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).