3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene

C22H20F6 — CID 138735477

IUPAC3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene
SMILESCc1cc(F)c2c(c1)CC(CCC1Cc3cc(C)cc(F)c3C1(F)F)C2(F)F
InChIInChI=1S/C22H20F6/c1-11-5-13-9-15(21(25,26)19(13)17(23)7-11)3-4-16-10-14-6-12(2)8-18(24)20(14)22(16,27)28/h5-8,15-16H,3-4,9-10H2,1-2H3
InChIKeyCEBMLKANAFYYRN-UHFFFAOYSA-N
MW398.39 g/mol
LogP6.59
Rot. Bonds3

About 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene

3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene (PubChem CID 138735477) has the molecular formula C22H20F6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene.

Molecular Properties

Compound Name3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene
PubChem CID138735477
Molecular FormulaC22H20F6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene
SMILESCc1cc(F)c2c(c1)CC(CCC1Cc3cc(C)cc(F)c3C1(F)F)C2(F)F
InChIInChI=1S/C22H20F6/c1-11-5-13-9-15(21(25,26)19(13)17(23)7-11)3-4-16-10-14-6-12(2)8-18(24)20(14)22(16,27)28/h5-8,15-16H,3-4,9-10H2,1-2H3
InChIKeyCEBMLKANAFYYRN-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,3,4,5-tetrafluoro-6-methyl-2-[2-(1,1,7-trifluoro-2-methyl-2,3-dihydroinden-5-yl)ethyl]-1,2-dihydroindene
CID 138718579
3,3,4,5-tetrafluoro-2,6-dimethyl-1,2-dihydroindene
CID 59340809
3,3,8-trifluoro-2,6-dimethyl-2,4-dihydrochromene
CID 58660511
1-(2-fluoro-4,6-dimethylphenyl)cyclopropan-1-amine
CID 84767931
8-fluoro-2,3,6-trimethyl-3,4-dihydro-2H-chromene
CID 58660561
3-(2-fluoro-4,6-dimethylphenyl)-5-methylthiolan-3-ol
CID 106880467
ethane;7-fluoro-1,1,5-trimethylindene
CID 156894039
ethane;7-fluoro-5-methyl-2,3-dihydro-1-benzofuran
CID 177214189
3,3,4-trifluoro-5-methyl-2-(4-methylphenyl)-1,2-dihydroindene
CID 59658583
1-(2-fluoro-4,6-dimethylphenyl)-3-methylcyclohexan-1-amine
CID 106880613
8-fluoro-6-methyl-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylic acid
CID 114553186
3,3,4,5-tetrafluoro-6-methyl-2-[4-(4-methylcyclohexyl)cyclohexyl]-1,2-dihydroindene
CID 126591053

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene?
The IUPAC name of 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene (CID 138735477) is 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene.
What is the SMILES notation for 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene?
The canonical SMILES for 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene is Cc1cc(F)c2c(c1)CC(CCC1Cc3cc(C)cc(F)c3C1(F)F)C2(F)F.
What is the InChIKey of 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene?
The InChIKey is CEBMLKANAFYYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6/c1-11-5-13-9-15(21(25,26)19(13)17(23)7-11)3-4-16-10-14-6-12(2)8-18(24)20(14)22(16,27)28/h5-8,15-16H,3-4,9-10H2,1-2H3.
What are the key properties of 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene?
3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene has a molecular weight of 398.39 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-6-methyl-2-[2-(3,3,4-trifluoro-6-methyl-1,2-dihydroinden-2-yl)ethyl]-1,2-dihydroindene is sourced from PubChem (CID 138735477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).