2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate

C10H9F3O3 — CID 174860800

IUPAC2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOCC(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-7-4-2-3-5-8(7)9(14)16-15-6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyQWHQUSGACHIUPE-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.65
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate

2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate (PubChem CID 174860800) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
PubChem CID174860800
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOCC(F)(F)F
InChIInChI=1S/C10H9F3O3/c1-7-4-2-3-5-8(7)9(14)16-15-6-10(11,12)13/h2-5H,6H2,1H3
InChIKeyQWHQUSGACHIUPE-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
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

2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
prop-2-ynyl 2-methylbenzenecarboperoxoate
CID 174519881
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
CID 87127144
triethylsilyl 2-methylbenzoate
CID 102243806
bromo 2-methylbenzoate
CID 67185739
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethane;methane;methyl 2-methylbenzoate
CID 168902289
propyl 2-methylbenzoate
CID 23432654
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate (CID 174860800) is 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate is Cc1ccccc1C(=O)OOCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate?
The InChIKey is QWHQUSGACHIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-7-4-2-3-5-8(7)9(14)16-15-6-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate?
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate has a molecular weight of 234.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate is sourced from PubChem (CID 174860800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).