4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid

C11H11F3O4 — CID 146939193

IUPAC4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
SMILESO=C(OO)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4/c12-11(13,14)6-1-7-17-9-4-2-8(3-5-9)10(15)18-16/h2-5,16H,1,6-7H2
InChIKeyAGNLRAYIQBYNIH-UHFFFAOYSA-N
MW264.20 g/mol
LogP3.04
Rot. Bonds5

About 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid

4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid (PubChem CID 146939193) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
PubChem CID146939193
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
SMILESO=C(OO)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4/c12-11(13,14)6-1-7-17-9-4-2-8(3-5-9)10(15)18-16/h2-5,16H,1,6-7H2
InChIKeyAGNLRAYIQBYNIH-UHFFFAOYSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 175043297
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
N-hydroxy-4-(11,11,11-trifluoroundecoxy)benzamide
CID 162621629
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452
4-(2,2-dimethylpropoxy)benzenecarboperoxoic acid
CID 87112604

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid (CID 146939193) is 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid is O=C(OO)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid?
The InChIKey is AGNLRAYIQBYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c12-11(13,14)6-1-7-17-9-4-2-8(3-5-9)10(15)18-16/h2-5,16H,1,6-7H2.
What are the key properties of 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid?
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid has a molecular weight of 264.20 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid is sourced from PubChem (CID 146939193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).