3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene

C33H46F4O2 — CID 176703833

IUPAC3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene
SMILESCC(C)C1(C(C)C)CCc2cccc(OC(F)F)c21.CCC(C)C1(C(C)C)CCc2c(OC(F)F)cccc21
InChIInChI=1S/C17H24F2O.C16H22F2O/c1-5-12(4)17(11(2)3)10-9-13-14(17)7-6-8-15(13)20-16(18)19;1-10(2)16(11(3)4)9-8-12-6-5-7-13(14(12)16)19-15(17)18/h6-8,11-12,16H,5,9-10H2,1-4H3;5-7,10-11,15H,8-9H2,1-4H3
InChIKeyLKRSMSTWMIYQSA-UHFFFAOYSA-N
MW550.72 g/mol
LogP9.96
Rot. Bonds9

About 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene

3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene (PubChem CID 176703833) has the molecular formula C33H46F4O2 and a molecular weight of 550.72 g/mol. Its IUPAC name is 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene.

Molecular Properties

Compound Name3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene
PubChem CID176703833
Molecular FormulaC33H46F4O2
Molecular Weight550.72 g/mol
Exact Mass550.34
IUPAC Name3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene
SMILESCC(C)C1(C(C)C)CCc2cccc(OC(F)F)c21.CCC(C)C1(C(C)C)CCc2c(OC(F)F)cccc21
InChIInChI=1S/C17H24F2O.C16H22F2O/c1-5-12(4)17(11(2)3)10-9-13-14(17)7-6-8-15(13)20-16(18)19;1-10(2)16(11(3)4)9-8-12-6-5-7-13(14(12)16)19-15(17)18/h6-8,11-12,16H,5,9-10H2,1-4H3;5-7,10-11,15H,8-9H2,1-4H3
InChIKeyLKRSMSTWMIYQSA-UHFFFAOYSA-N
XLogP9.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene with MolForge

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Related Compounds

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ethane;7-ethynyl-3,3-di(propan-2-yl)-1,2-dihydroindene
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4-chloro-N-[2-(difluoromethoxy)phenyl]sulfonyl-1-ethyl-2,3-dihydroindene-1-carboxamide
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(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171230995

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene?
The IUPAC name of 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene (CID 176703833) is 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene.
What is the SMILES notation for 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene?
The canonical SMILES for 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene is CC(C)C1(C(C)C)CCc2cccc(OC(F)F)c21.CCC(C)C1(C(C)C)CCc2c(OC(F)F)cccc21.
What is the InChIKey of 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene?
The InChIKey is LKRSMSTWMIYQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O.C16H22F2O/c1-5-12(4)17(11(2)3)10-9-13-14(17)7-6-8-15(13)20-16(18)19;1-10(2)16(11(3)4)9-8-12-6-5-7-13(14(12)16)19-15(17)18/h6-8,11-12,16H,5,9-10H2,1-4H3;5-7,10-11,15H,8-9H2,1-4H3.
What are the key properties of 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene?
3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene has a molecular weight of 550.72 g/mol, XLogP of 9.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-(difluoromethoxy)-3-propan-2-yl-1,2-dihydroindene;4-(difluoromethoxy)-3,3-di(propan-2-yl)-1,2-dihydroindene is sourced from PubChem (CID 176703833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).