8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane

C25H35F3O2 — CID 176874113

IUPAC8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
SMILESCCC(C)c1ccc(C(F)(F)F)c(OC(OC2CC3CC2C2CCCC32)C(C)C)c1
InChIInChI=1S/C25H35F3O2/c1-5-15(4)16-9-10-21(25(26,27)28)23(12-16)30-24(14(2)3)29-22-13-17-11-20(22)19-8-6-7-18(17)19/h9-10,12,14-15,17-20,22,24H,5-8,11,13H2,1-4H3
InChIKeyZZFXHNFFOUSMPX-UHFFFAOYSA-N
MW424.55 g/mol
LogP7.42
Rot. Bonds7

About 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane

8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane (PubChem CID 176874113) has the molecular formula C25H35F3O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
PubChem CID176874113
Molecular FormulaC25H35F3O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane
SMILESCCC(C)c1ccc(C(F)(F)F)c(OC(OC2CC3CC2C2CCCC32)C(C)C)c1
InChIInChI=1S/C25H35F3O2/c1-5-15(4)16-9-10-21(25(26,27)28)23(12-16)30-24(14(2)3)29-22-13-17-11-20(22)19-8-6-7-18(17)19/h9-10,12,14-15,17-20,22,24H,5-8,11,13H2,1-4H3
InChIKeyZZFXHNFFOUSMPX-UHFFFAOYSA-N
XLogP7.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

8-[(4-butan-2-ylphenoxy)-[4-(trifluoromethyl)phenyl]methoxy]tricyclo[5.2.1.02,6]decane
CID 176636675
1,1,3,3,3-pentafluoro-2-[4-iodo-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropane-1-sulfonic acid
CID 171598031
1,2-dimethyl-5-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-1,2-dihydroacenaphthylene
CID 89476064
4-[4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxybutane-1-sulfonate
CID 177111661
[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propyl] 2-methylbutanoate
CID 59204150
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
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
(8S)-8-propan-2-yloxytricyclo[5.2.1.02,6]decane
CID 144560976
4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane
CID 90927060
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
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

Frequently Asked Questions

What is the IUPAC name of 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane?
The IUPAC name of 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane (CID 176874113) is 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane is CCC(C)c1ccc(C(F)(F)F)c(OC(OC2CC3CC2C2CCCC32)C(C)C)c1.
What is the InChIKey of 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane?
The InChIKey is ZZFXHNFFOUSMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3O2/c1-5-15(4)16-9-10-21(25(26,27)28)23(12-16)30-24(14(2)3)29-22-13-17-11-20(22)19-8-6-7-18(17)19/h9-10,12,14-15,17-20,22,24H,5-8,11,13H2,1-4H3.
What are the key properties of 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane?
8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane has a molecular weight of 424.55 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[5-butan-2-yl-2-(trifluoromethyl)phenoxy]-2-methylpropoxy]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 176874113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).