3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate

C21H24F3O3- — CID 170686064

IUPAC3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C21H25F3O3/c1-11(2)20(10-13-8-17(20)15-5-3-4-14(13)15)27-18-9-12(19(25)26)6-7-16(18)21(22,23)24/h6-7,9,11,13-15,17H,3-5,8,10H2,1-2H3,(H,25,26)/p-1
InChIKeyDNZAZBJFUCFWMK-UHFFFAOYSA-M
MW381.41 g/mol
LogP4.30
Rot. Bonds4

About 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate

3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686064) has the molecular formula C21H24F3O3- and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
PubChem CID170686064
Molecular FormulaC21H24F3O3-
Molecular Weight381.41 g/mol
Exact Mass381.17
IUPAC Name3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C21H25F3O3/c1-11(2)20(10-13-8-17(20)15-5-3-4-14(13)15)27-18-9-12(19(25)26)6-7-16(18)21(22,23)24/h6-7,9,11,13-15,17H,3-5,8,10H2,1-2H3,(H,25,26)/p-1
InChIKeyDNZAZBJFUCFWMK-UHFFFAOYSA-M
XLogP4.30
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(8-propan-2-yl-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-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate (CID 170686064) is 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate is CC(C)C1(Oc2cc(C(=O)[O-])ccc2C(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
The InChIKey is DNZAZBJFUCFWMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F3O3/c1-11(2)20(10-13-8-17(20)15-5-3-4-14(13)15)27-18-9-12(19(25)26)6-7-16(18)21(22,23)24/h6-7,9,11,13-15,17H,3-5,8,10H2,1-2H3,(H,25,26)/p-1.
What are the key properties of 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate?
3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate has a molecular weight of 381.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).