1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen

C21H33F3O3 — CID 161210259

IUPAC1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen
SMILESCC1CCC(C2CCC(C(OO)c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C21H29F3O3.2H2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(27-25)18-10-12-19(13-11-18)26-21(22,23)24;;/h10-17,20,25H,2-9H2,1H3;2*1H
InChIKeyUWDHGVDIAAWTRY-UHFFFAOYSA-N
MW390.49 g/mol
LogP7.24
Rot. Bonds5

About 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen

1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen (PubChem CID 161210259) has the molecular formula C21H33F3O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen.

Molecular Properties

Compound Name1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen
PubChem CID161210259
Molecular FormulaC21H33F3O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen
SMILESCC1CCC(C2CCC(C(OO)c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C21H29F3O3.2H2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(27-25)18-10-12-19(13-11-18)26-21(22,23)24;;/h10-17,20,25H,2-9H2,1H3;2*1H
InChIKeyUWDHGVDIAAWTRY-UHFFFAOYSA-N
XLogP7.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 57.24
H-Bond Donors ≤ 51
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

(4-methylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 104988082
N-methyl-1-(4-methylcyclohexyl)-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 104987916
ethane;1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(4-methylcyclohexyl)benzene;2-[4-[hydroperoxy-[4-(4-methylcyclohexyl)phenyl]methyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 90785194
1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene
CID 58132107
(2S)-2-cyclohexyl-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 146197513
2-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 154531292
1-(3-methylcyclobutyl)oxy-4-(trifluoromethoxy)benzene
CID 167570136
1-(1-hydroperoxyethyl)-4-(4-methylcyclohexyl)cyclohexane
CID 20708983
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
oxolan-3-yl-[4-(trifluoromethoxy)phenyl]methanol
CID 63893773

Frequently Asked Questions

What is the IUPAC name of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen?
The IUPAC name of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen (CID 161210259) is 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen.
What is the SMILES notation for 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen?
The canonical SMILES for 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen is CC1CCC(C2CCC(C(OO)c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H].[H][H].
What is the InChIKey of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen?
The InChIKey is UWDHGVDIAAWTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O3.2H2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)20(27-25)18-10-12-19(13-11-18)26-21(22,23)24;;/h10-17,20,25H,2-9H2,1H3;2*1H.
What are the key properties of 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen?
1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen has a molecular weight of 390.49 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroperoxy-[4-(4-methylcyclohexyl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzene;molecular hydrogen is sourced from PubChem (CID 161210259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).