3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate

C19H20F3O3- — CID 170686040

IUPAC3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C19H21F3O3/c1-18(9-11-7-15(18)13-4-2-3-12(11)13)25-16-8-10(17(23)24)5-6-14(16)19(20,21)22/h5-6,8,11-13,15H,2-4,7,9H2,1H3,(H,23,24)/p-1
InChIKeyZUPFVMIHVDYKLR-UHFFFAOYSA-M
MW353.36 g/mol
LogP3.66
Rot. Bonds3

About 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate

3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686040) has the molecular formula C19H20F3O3- and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
PubChem CID170686040
Molecular FormulaC19H20F3O3-
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESCC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C19H21F3O3/c1-18(9-11-7-15(18)13-4-2-3-12(11)13)25-16-8-10(17(23)24)5-6-14(16)19(20,21)22/h5-6,8,11-13,15H,2-4,7,9H2,1H3,(H,23,24)/p-1
InChIKeyZUPFVMIHVDYKLR-UHFFFAOYSA-M
XLogP3.66
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

Methyl 2-ethoxy-2'-(trifluoromethyl)biphenyl-4-carboxylate
CID 58554210
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-Ethoxy-4'-trifluoromethyl-biphenyl-4-carboxylic acid ethyl ester
CID 68458497
Ethyl4-[3-oxo-6-(4-trifluoromethylphenyl)indan-5-yloxy]butyrate
CID 69051916
1-(4-(Trifluoromethyl)phenyl)-2,3-dihydro-3-oxo-1H-inden-5-yl acetate
CID 70312795
Ethyl 2-(3,3-difluorocyclobutyl)-6-ethoxy-4'-fluorobiphenyl-4-carboxylate
CID 118897597
Ethyl 2-(2,2-difluorocyclopropyl)-6-ethoxy-4'-fluorobiphenyl-4-carboxylate
CID 118897603
Ethyl 3-cyclopropyl-5-(2,2-difluoropropoxy)-4-(4-fluorophenyl)benzoate
CID 129110961
(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
Methyl 4-cyclohexyl-3-(trifluoromethoxy)benzoate
CID 140138031

Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate (CID 170686040) is 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate is CC1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
The InChIKey is ZUPFVMIHVDYKLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21F3O3/c1-18(9-11-7-15(18)13-4-2-3-12(11)13)25-16-8-10(17(23)24)5-6-14(16)19(20,21)22/h5-6,8,11-13,15H,2-4,7,9H2,1H3,(H,23,24)/p-1.
What are the key properties of 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate has a molecular weight of 353.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).