8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane

C28H33F3O2 — CID 176636675

IUPAC8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane
SMILESCCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H33F3O2/c1-3-17(2)18-9-13-22(14-10-18)32-27(19-7-11-21(12-8-19)28(29,30)31)33-26-16-20-15-25(26)24-6-4-5-23(20)24/h7-14,17,20,23-27H,3-6,15-16H2,1-2H3
InChIKeyPMCBSORRVMHTHY-UHFFFAOYSA-N
MW458.56 g/mol
LogP8.14
Rot. Bonds7

About 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane

8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane (PubChem CID 176636675) has the molecular formula C28H33F3O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane
PubChem CID176636675
Molecular FormulaC28H33F3O2
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane
SMILESCCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H33F3O2/c1-3-17(2)18-9-13-22(14-10-18)32-27(19-7-11-21(12-8-19)28(29,30)31)33-26-16-20-15-25(26)24-6-4-5-23(20)24/h7-14,17,20,23-27H,3-6,15-16H2,1-2H3
InChIKeyPMCBSORRVMHTHY-UHFFFAOYSA-N
XLogP8.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
CID 176874113
4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene
CID 162258185
(8S)-8-propan-2-yloxytricyclo[5.2.1.02,6]decane
CID 144560976
8-(1-phenoxypropan-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 71174950
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;1-butan-2-yl-4-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]benzene;bis(4-butan-2-ylphenol);8-[(4-butan-2-ylphenoxy)-cyclohexylmethoxy]tricyclo[5.2.1.02,6]decane;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
CID 158876257
2-[1-(4-butan-2-ylphenoxy)-2,2-diethylbutoxy]adamantane
CID 118649878
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-butan-2-yl-4-[2-cyclohexyl-1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;bis(4-butan-2-ylphenol);1-[(4-butan-2-ylphenoxy)-(2-cyclohexylethoxy)methyl]adamantane;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane;methane
CID 159455343
1-butan-2-yl-4-(3,3-dimethyl-1-propan-2-yloxybutoxy)benzene;1-butan-2-yl-4-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]benzene;bis(4-butan-2-ylphenol);2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;8-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
CID 162002515
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-butan-2-yl-4-[1-(4-propan-2-ylcyclohexyl)oxyethoxy]benzene
CID 58939680
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855

Frequently Asked Questions

What is the IUPAC name of 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane (CID 176636675) is 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane is CCC(C)c1ccc(OC(OC2CC3CC2C2CCCC32)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane?
The InChIKey is PMCBSORRVMHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O2/c1-3-17(2)18-9-13-22(14-10-18)32-27(19-7-11-21(12-8-19)28(29,30)31)33-26-16-20-15-25(26)24-6-4-5-23(20)24/h7-14,17,20,23-27H,3-6,15-16H2,1-2H3.
What are the key properties of 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane?
8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane has a molecular weight of 458.56 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 176636675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).