5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C22H17F5O2 — CID 54072329

IUPAC5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCc1ccc(C(OO)c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F5O2/c1-2-13-3-5-15(6-4-13)21(29-28)16-9-7-14(8-10-16)17-11-18(23)20(19(24)12-17)22(25,26)27/h3-12,21,28H,2H2,1H3
InChIKeyMHHWRBSEBMORFG-UHFFFAOYSA-N
MW408.37 g/mol
LogP6.79
Rot. Bonds5

About 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 54072329) has the molecular formula C22H17F5O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID54072329
Molecular FormulaC22H17F5O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESCCc1ccc(C(OO)c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F5O2/c1-2-13-3-5-15(6-4-13)21(29-28)16-9-7-14(8-10-16)17-11-18(23)20(19(24)12-17)22(25,26)27/h3-12,21,28H,2H2,1H3
InChIKeyMHHWRBSEBMORFG-UHFFFAOYSA-N
XLogP6.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-ethyl-9,10-dihydrophenanthrene
CID 139883642
1-[4-(4-ethylphenyl)phenyl]ethanol
CID 139710223
4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(4-ethylphenyl)-3,5-difluorophenol
CID 173305737
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
5-(4-ethylphenyl)-2-fluoroaniline
CID 82078593
4-[4-[2-(4-ethylphenyl)ethyl]phenyl]-1,2-difluorobenzene
CID 18984130
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 59246893
6-(4-ethylphenyl)-1,2,3,8-tetrafluoronaphthalene
CID 139847368

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 54072329) is 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene is CCc1ccc(C(OO)c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is MHHWRBSEBMORFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5O2/c1-2-13-3-5-15(6-4-13)21(29-28)16-9-7-14(8-10-16)17-11-18(23)20(19(24)12-17)22(25,26)27/h3-12,21,28H,2H2,1H3.
What are the key properties of 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene?
5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 408.37 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-ethylphenyl)-hydroperoxymethyl]phenyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 54072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).