bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate

C24H20F6O4 — CID 141428984

IUPACbis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)C1CCC2C(C(=O)OCc3ccc(C(F)(F)F)cc3)C12
InChIInChI=1S/C24H20F6O4/c25-23(26,27)15-5-1-13(2-6-15)11-33-21(31)18-10-9-17-19(18)20(17)22(32)34-12-14-3-7-16(8-4-14)24(28,29)30/h1-8,17-20H,9-12H2
InChIKeyUZJQCCIDPJTXJK-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.78
Rot. Bonds6

About bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate

bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 141428984) has the molecular formula C24H20F6O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID141428984
Molecular FormulaC24H20F6O4
Molecular Weight486.41 g/mol
Exact Mass486.13
IUPAC Namebis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)C1CCC2C(C(=O)OCc3ccc(C(F)(F)F)cc3)C12
InChIInChI=1S/C24H20F6O4/c25-23(26,27)15-5-1-13(2-6-15)11-33-21(31)18-10-9-17-19(18)20(17)22(32)34-12-14-3-7-16(8-4-14)24(28,29)30/h1-8,17-20H,9-12H2
InChIKeyUZJQCCIDPJTXJK-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Related Compounds

Glutaric acid, di(4-(trifluoromethyl)benzyl) ester
CID 91708374
Glutaric acid, 2,2,3,3-tetrafluoropropyl (2-naphthyl)methyl ester
CID 91717347
Glutaric acid, naphth-2-ylmethyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91717350
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl (2-naphthyl)methyl ester
CID 91717352
dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 134846305
[3-[1,2,2,2-Tetrafluoro-1-(4-fluorophenyl)ethyl]phenyl]methyl 2-cyclopropyl-2-(3-methylphenyl)acetate
CID 13244074
1,6,6-Trifluoro-2-phenyl-3-cyclohexene-1-carboxylic acid benzyl ester
CID 16039707
methyl (2S,4R)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,4-dimethyl-4-phenylpentanoate
CID 58238843
trans-benzyl (1R,2R)-2-(2,4-difluorophenyl)-4-methylidenecyclopentane-1-carboxylate
CID 59134782
Benzyl 2-[[2-[3-(2-methoxy-2-oxoethyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]butanoate
CID 66634546
(2-fluorophenyl)methyl 5-cyclohexyl-2,3-dihydro-1H-indene-1-carboxylate
CID 70613479
4-(2,2,3,3,3-Pentafluoro-propyl)-cyclohexanecarboxylic acid benzyl ester
CID 86672783

Frequently Asked Questions

What is the IUPAC name of bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 141428984) is bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)C1CCC2C(C(=O)OCc3ccc(C(F)(F)F)cc3)C12.
What is the InChIKey of bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is UZJQCCIDPJTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6O4/c25-23(26,27)15-5-1-13(2-6-15)11-33-21(31)18-10-9-17-19(18)20(17)22(32)34-12-14-3-7-16(8-4-14)24(28,29)30/h1-8,17-20H,9-12H2.
What are the key properties of bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate?
bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 486.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(trifluoromethyl)phenyl]methyl] bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 141428984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).