N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

C17H12F8N2O5 — CID 59469684

IUPACN-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILESCC(O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc(NOO)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F8N2O5/c1-16(29,5-31-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27-32-30)7(4-6)17(23,24)25/h2-4,27,29-30H,5H2,1H3,(H,26,28)
InChIKeyMUBNKIRUEYDDCY-UHFFFAOYSA-N
MW476.28 g/mol
LogP3.99
Rot. Bonds7

About N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide

N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide (PubChem CID 59469684) has the molecular formula C17H12F8N2O5 and a molecular weight of 476.28 g/mol. Its IUPAC name is N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide
PubChem CID59469684
Molecular FormulaC17H12F8N2O5
Molecular Weight476.28 g/mol
Exact Mass476.06
IUPAC NameN-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide
SMILESCC(O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc(NOO)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F8N2O5/c1-16(29,5-31-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27-32-30)7(4-6)17(23,24)25/h2-4,27,29-30H,5H2,1H3,(H,26,28)
InChIKeyMUBNKIRUEYDDCY-UHFFFAOYSA-N
XLogP3.99
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3,4-difluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;(2R)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(2,3,4,6-tetrafluoro-5-methylphenoxy)propanamide
CID 159119437
2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitroso-3-(trifluoromethyl)phenyl]propanamide
CID 142885807
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The IUPAC name of N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide (CID 59469684) is N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide.
What is the SMILES notation for N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The canonical SMILES for N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide is CC(O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc(NOO)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide?
The InChIKey is MUBNKIRUEYDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8N2O5/c1-16(29,5-31-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27-32-30)7(4-6)17(23,24)25/h2-4,27,29-30H,5H2,1H3,(H,26,28).
What are the key properties of N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide?
N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide has a molecular weight of 476.28 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroperoxyamino)-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,4,5,6-pentafluorophenoxy)propanamide is sourced from PubChem (CID 59469684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).