methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate

C21H19F3O2 — CID 118526342

IUPACmethyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)CC21CCC1
InChIInChI=1S/C21H19F3O2/c1-26-19(25)13-7-8-17-15(11-13)16(12-20(17)9-4-10-20)14-5-2-3-6-18(14)21(22,23)24/h2-3,5-8,11,16H,4,9-10,12H2,1H3
InChIKeyJLYAIMCOPZETHU-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.45
Rot. Bonds2

About methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate

methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate (PubChem CID 118526342) has the molecular formula C21H19F3O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate
PubChem CID118526342
Molecular FormulaC21H19F3O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Namemethyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)CC21CCC1
InChIInChI=1S/C21H19F3O2/c1-26-19(25)13-7-8-17-15(11-13)16(12-20(17)9-4-10-20)14-5-2-3-6-18(14)21(22,23)24/h2-3,5-8,11,16H,4,9-10,12H2,1H3
InChIKeyJLYAIMCOPZETHU-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate with MolForge

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Related Compounds

[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methanol
CID 118525850
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 4-hydroxy-4-[2-(trifluoromethyl)phenyl]-2,3-dihydrochromene-6-carboxylate
CID 118526705
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526699
methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
CID 118525838
[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate
CID 118526349
methyl 10-(3-methoxycarbonyl-10-oxo-9H-anthracen-9-yl)-9-oxo-10H-anthracene-2-carboxylate
CID 4639370
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
CID 145169423
CID 145169423
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate?
The IUPAC name of methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate (CID 118526342) is methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate?
The canonical SMILES for methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate is COC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)CC21CCC1.
What is the InChIKey of methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate?
The InChIKey is JLYAIMCOPZETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O2/c1-26-19(25)13-7-8-17-15(11-13)16(12-20(17)9-4-10-20)14-5-2-3-6-18(14)21(22,23)24/h2-3,5-8,11,16H,4,9-10,12H2,1H3.
What are the key properties of methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate?
methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate is sourced from PubChem (CID 118526342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).