tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium

C17H22F4NO4+ — CID 87301350

IUPACtert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium
SMILESCC(C)(C)O[N+](OC=O)(C(=O)c1cccc(C(F)(F)F)c1F)C(C)(C)C
InChIInChI=1S/C17H22F4NO4/c1-15(2,3)22(25-10-23,26-16(4,5)6)14(24)11-8-7-9-12(13(11)18)17(19,20)21/h7-10H,1-6H3/q+1
InChIKeyCHMATYGGEOJFHK-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium

tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium (PubChem CID 87301350) has the molecular formula C17H22F4NO4+ and a molecular weight of 380.36 g/mol. Its IUPAC name is tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium.

Molecular Properties

Compound Nametert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium
PubChem CID87301350
Molecular FormulaC17H22F4NO4+
Molecular Weight380.36 g/mol
Exact Mass380.15
IUPAC Nametert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium
SMILESCC(C)(C)O[N+](OC=O)(C(=O)c1cccc(C(F)(F)F)c1F)C(C)(C)C
InChIInChI=1S/C17H22F4NO4/c1-15(2,3)22(25-10-23,26-16(4,5)6)14(24)11-8-7-9-12(13(11)18)17(19,20)21/h7-10H,1-6H3/q+1
InChIKeyCHMATYGGEOJFHK-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.42
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Benzamide, 2-fluoro-N-methoxy-N-methyl-3-(trifluoromethyl)-
CID 11196047
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(trifluoromethyl)benzoyl]carbamate
CID 154709957
2-Fluoro-N-methoxy-N-methyl-5-(trifluoromethyl)benzamide
CID 53417066
4-fluoro-N-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 61710113
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
[[2-Fluoro-3-(trifluoromethyl)benzoyl]-(2,4,4-trimethylpentan-2-yloxy)amino] formate
CID 87301351
N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate
CID 88752520
[[2-Fluoro-3-(trifluoromethyl)benzoyl]-[(2-methylpropan-2-yl)oxy]amino] 2,2-dimethylpropanoate
CID 90725581
N-[(E)-hept-4-enyl]-N-methoxy-3-(trifluoromethyl)benzamide
CID 162587999
N-(tert-Butyl)-N-hydroxy-3,5-bis(trifluoromethyl)benzamide
CID 172187522

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium?
The IUPAC name of tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium (CID 87301350) is tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium.
What is the SMILES notation for tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium?
The canonical SMILES for tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium is CC(C)(C)O[N+](OC=O)(C(=O)c1cccc(C(F)(F)F)c1F)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium?
The InChIKey is CHMATYGGEOJFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4NO4/c1-15(2,3)22(25-10-23,26-16(4,5)6)14(24)11-8-7-9-12(13(11)18)17(19,20)21/h7-10H,1-6H3/q+1.
What are the key properties of tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium?
tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium has a molecular weight of 380.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-fluoro-3-(trifluoromethyl)benzoyl]-formyloxy-[(2-methylpropan-2-yl)oxy]azanium is sourced from PubChem (CID 87301350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).