5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene

C21H23F3O2 — CID 121324107

IUPAC5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene
SMILESCCC1CCC(c2ccc(C(OO)c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H23F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(26-25)17-11-18(22)20(24)19(23)12-17/h7-14,21,25H,2-6H2,1H3
InChIKeyGCCVIIRFOXZQRA-UHFFFAOYSA-N
MW364.41 g/mol
LogP6.37
Rot. Bonds5

About 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene

5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene (PubChem CID 121324107) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene
PubChem CID121324107
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene
SMILESCCC1CCC(c2ccc(C(OO)c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H23F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(26-25)17-11-18(22)20(24)19(23)12-17/h7-14,21,25H,2-6H2,1H3
InChIKeyGCCVIIRFOXZQRA-UHFFFAOYSA-N
XLogP6.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
(E)-3-(4-ethoxyphenyl)-1-[4-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]phenyl]prop-2-en-1-one
CID 58069077
1-(4-ethylcyclohexyl)-4-(2-fluorophenyl)benzene
CID 139911152
1-(4-ethylcyclohexyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 63451508
(4-cyclobutylphenyl)-(3,4,5-trifluorophenyl)methanol
CID 116505320
1-[1,2-difluoro-2-(4-fluorophenyl)ethenyl]-4-(4-ethylcyclohexyl)benzene
CID 175685460
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine
CID 130203732
1-(4-ethylcyclohexyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 139748649
1-[[4-(4-ethylcyclohexyl)phenoxy]methyl]-2,3,4-trifluorobenzene
CID 54334735
4-[[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-hydroperoxymethyl]-2,6-difluorobenzonitrile
CID 121324117

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene (CID 121324107) is 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene is CCC1CCC(c2ccc(C(OO)c3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene?
The InChIKey is GCCVIIRFOXZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(26-25)17-11-18(22)20(24)19(23)12-17/h7-14,21,25H,2-6H2,1H3.
What are the key properties of 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene?
5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene has a molecular weight of 364.41 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethylcyclohexyl)phenyl]-hydroperoxymethyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 121324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).