1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene

C10H4F9NO4 — CID 170557883

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H4F9NO4/c11-8(12,13)7(9(14,15)16,10(17,18)19)24-23-6-3-1-2-5(4-6)20(21)22/h1-4H
InChIKeyOVCLBNVVPPILKI-UHFFFAOYSA-N
MW373.13 g/mol
LogP4.33
Rot. Bonds4

About 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene

1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene (PubChem CID 170557883) has the molecular formula C10H4F9NO4 and a molecular weight of 373.13 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
PubChem CID170557883
Molecular FormulaC10H4F9NO4
Molecular Weight373.13 g/mol
Exact Mass373.00
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H4F9NO4/c11-8(12,13)7(9(14,15)16,10(17,18)19)24-23-6-3-1-2-5(4-6)20(21)22/h1-4H
InChIKeyOVCLBNVVPPILKI-UHFFFAOYSA-N
XLogP4.33
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethylsulfanyloxy)-3-nitrobenzene
CID 122380580
1-[3,3,4,4,5,5-hexafluoro-2-(3-nitrophenoxy)cyclopenten-1-yl]oxy-3-nitrobenzene
CID 14618051
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
CID 14832329

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene (CID 170557883) is 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene is O=[N+]([O-])c1cccc(OOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene?
The InChIKey is OVCLBNVVPPILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F9NO4/c11-8(12,13)7(9(14,15)16,10(17,18)19)24-23-6-3-1-2-5(4-6)20(21)22/h1-4H.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene?
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene has a molecular weight of 373.13 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]peroxy-3-nitrobenzene is sourced from PubChem (CID 170557883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).