1-(trifluoromethyl)-2-(trioxidanyl)benzene

C7H5F3O3 — CID 90090686

IUPAC1-(trifluoromethyl)-2-(trioxidanyl)benzene
SMILESOOOc1ccccc1C(F)(F)F
InChIInChI=1S/C7H5F3O3/c8-7(9,10)5-3-1-2-4-6(5)12-13-11/h1-4,11H
InChIKeyNKXLDBKXQRWDMV-UHFFFAOYSA-N
MW194.11 g/mol
LogP2.49
Rot. Bonds2

About 1-(trifluoromethyl)-2-(trioxidanyl)benzene

1-(trifluoromethyl)-2-(trioxidanyl)benzene (PubChem CID 90090686) has the molecular formula C7H5F3O3 and a molecular weight of 194.11 g/mol. Its IUPAC name is 1-(trifluoromethyl)-2-(trioxidanyl)benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-2-(trioxidanyl)benzene
PubChem CID90090686
Molecular FormulaC7H5F3O3
Molecular Weight194.11 g/mol
Exact Mass194.02
IUPAC Name1-(trifluoromethyl)-2-(trioxidanyl)benzene
SMILESOOOc1ccccc1C(F)(F)F
InChIInChI=1S/C7H5F3O3/c8-7(9,10)5-3-1-2-4-6(5)12-13-11/h1-4,11H
InChIKeyNKXLDBKXQRWDMV-UHFFFAOYSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
1-propylperoxy-2-(trifluoromethyl)benzene
CID 161476035
2-(trifluoromethyl)phenol
CID 162212145
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
ethane;2-(trifluoromethyl)phenol
CID 142291947
trimethyl [2-(trifluoromethyl)phenyl] silicate
CID 174929764
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
2-methyl-2-[2-(trifluoromethyl)phenoxy]butan-1-amine
CID 62354628
2-benzyl-3-[2-(trifluoromethyl)phenoxy]propan-1-amine
CID 117241572
1,1,3,3-tetramethyl-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111805656
4-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
CID 123767237

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-2-(trioxidanyl)benzene?
The IUPAC name of 1-(trifluoromethyl)-2-(trioxidanyl)benzene (CID 90090686) is 1-(trifluoromethyl)-2-(trioxidanyl)benzene.
What is the SMILES notation for 1-(trifluoromethyl)-2-(trioxidanyl)benzene?
The canonical SMILES for 1-(trifluoromethyl)-2-(trioxidanyl)benzene is OOOc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-2-(trioxidanyl)benzene?
The InChIKey is NKXLDBKXQRWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O3/c8-7(9,10)5-3-1-2-4-6(5)12-13-11/h1-4,11H.
What are the key properties of 1-(trifluoromethyl)-2-(trioxidanyl)benzene?
1-(trifluoromethyl)-2-(trioxidanyl)benzene has a molecular weight of 194.11 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-2-(trioxidanyl)benzene is sourced from PubChem (CID 90090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).