[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate

C19H21F6NO5 — CID 129145689

IUPAC[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C(N=O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H21F6NO5/c1-6-15(2,3)14(28)30-12-9-7-11(8-10-12)13(27)31-16(4,5)17(26-29,18(20,21)22)19(23,24)25/h7-10H,6H2,1-5H3
InChIKeyJIABEHIXWUMYDH-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.59
Rot. Bonds7

About [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate

[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate (PubChem CID 129145689) has the molecular formula C19H21F6NO5 and a molecular weight of 457.37 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
PubChem CID129145689
Molecular FormulaC19H21F6NO5
Molecular Weight457.37 g/mol
Exact Mass457.13
IUPAC Name[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C(N=O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H21F6NO5/c1-6-15(2,3)14(28)30-12-9-7-11(8-10-12)13(27)31-16(4,5)17(26-29,18(20,21)22)19(23,24)25/h7-10H,6H2,1-5H3
InChIKeyJIABEHIXWUMYDH-UHFFFAOYSA-N
XLogP5.59
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride
CID 160616390
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
CID 71671873
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
CID 90892831
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate?
The IUPAC name of [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate (CID 129145689) is [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate.
What is the SMILES notation for [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate?
The canonical SMILES for [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate is CCC(C)(C)C(=O)Oc1ccc(C(=O)OC(C)(C)C(N=O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate?
The InChIKey is JIABEHIXWUMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6NO5/c1-6-15(2,3)14(28)30-12-9-7-11(8-10-12)13(27)31-16(4,5)17(26-29,18(20,21)22)19(23,24)25/h7-10H,6H2,1-5H3.
What are the key properties of [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate?
[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate has a molecular weight of 457.37 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate is sourced from PubChem (CID 129145689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).