1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene

C9H9F3O3 — CID 14783520

IUPAC1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene
SMILESCOC(OO)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-14-8(15-13)6-4-2-3-5-7(6)9(10,11)12/h2-5,8,13H,1H3
InChIKeyPCXBUJVAYQIWMC-UHFFFAOYSA-N
MW222.16 g/mol
LogP2.84
Rot. Bonds3

About 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene

1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene (PubChem CID 14783520) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene
PubChem CID14783520
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene
SMILESCOC(OO)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-14-8(15-13)6-4-2-3-5-7(6)9(10,11)12/h2-5,8,13H,1H3
InChIKeyPCXBUJVAYQIWMC-UHFFFAOYSA-N
XLogP2.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
3-methoxy-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 62802306
N-methoxy-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 82706107
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
2-methoxy-2-phenyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 116772777
2-methyl-1-[2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 103448986
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 115795995
2-cyclohexyl-2-methoxy-1-[2-(trifluoromethyl)phenyl]ethanol
CID 116756263
2-methoxy-N-(2-methylpyrimidin-5-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 138025671
4-methoxy-3-methyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 105096267

Frequently Asked Questions

What is the IUPAC name of 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene (CID 14783520) is 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene is COC(OO)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene?
The InChIKey is PCXBUJVAYQIWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-14-8(15-13)6-4-2-3-5-7(6)9(10,11)12/h2-5,8,13H,1H3.
What are the key properties of 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene?
1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene has a molecular weight of 222.16 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 14783520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).