3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate

C21H24F3O4- — CID 170686332

IUPAC3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C21H25F3O4/c1-20(2,27-17-10-12-8-15(17)14-5-3-4-13(12)14)28-18-9-11(19(25)26)6-7-16(18)21(22,23)24/h6-7,9,12-15,17H,3-5,8,10H2,1-2H3,(H,25,26)/p-1
InChIKeyYHJDWSHMLPDLOM-UHFFFAOYSA-M
MW397.41 g/mol
LogP4.03
Rot. Bonds5

About 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate

3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686332) has the molecular formula C21H24F3O4- and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
PubChem CID170686332
Molecular FormulaC21H24F3O4-
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C21H25F3O4/c1-20(2,27-17-10-12-8-15(17)14-5-3-4-13(12)14)28-18-9-11(19(25)26)6-7-16(18)21(22,23)24/h6-7,9,12-15,17H,3-5,8,10H2,1-2H3,(H,25,26)/p-1
InChIKeyYHJDWSHMLPDLOM-UHFFFAOYSA-M
XLogP4.03
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-butoxy-4-[2-(trifluoromethyl)phenyl]benzoate
CID 68013649
[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
2-Ethyl-4-[[3-oxo-6-[4-(trifluoromethyl)phenyl]-1,2-dihydroinden-5-yl]oxy]butanoic acid
CID 69051915
Ethyl4-[3-oxo-6-(4-trifluoromethylphenyl)indan-5-yloxy]butyrate
CID 69051916
4-[[3-Oxo-6-[4-(trifluoromethyl)phenyl]-1,2-dihydroinden-5-yl]oxy]hexanoic acid
CID 69051917
[5,5,5-Trifluoro-2-[4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369638
[(3aR,4R,6aS)-2-oxo-4-[3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6a-yl] benzoate
CID 90997074
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383506
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoic acid
CID 156383558

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate (CID 170686332) is 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate is CC(C)(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
The InChIKey is YHJDWSHMLPDLOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F3O4/c1-20(2,27-17-10-12-8-15(17)14-5-3-4-13(12)14)28-18-9-11(19(25)26)6-7-16(18)21(22,23)24/h6-7,9,12-15,17H,3-5,8,10H2,1-2H3,(H,25,26)/p-1.
What are the key properties of 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate has a molecular weight of 397.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).