3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane

C22H32F4OSi — CID 139675571

IUPAC3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
SMILESCCCCCC1CC[Si]2(CC1)CCC(c1cc(F)c(OC(F)F)c(F)c1)CC2
InChIInChI=1S/C22H32F4OSi/c1-2-3-4-5-16-6-10-28(11-7-16)12-8-17(9-13-28)18-14-19(23)21(20(24)15-18)27-22(25)26/h14-17,22H,2-13H2,1H3
InChIKeyBQTVOAZZODQZDG-UHFFFAOYSA-N
MW416.58 g/mol
LogP7.88
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane

3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane (PubChem CID 139675571) has the molecular formula C22H32F4OSi and a molecular weight of 416.58 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
PubChem CID139675571
Molecular FormulaC22H32F4OSi
Molecular Weight416.58 g/mol
Exact Mass416.22
IUPAC Name3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
SMILESCCCCCC1CC[Si]2(CC1)CCC(c1cc(F)c(OC(F)F)c(F)c1)CC2
InChIInChI=1S/C22H32F4OSi/c1-2-3-4-5-16-6-10-28(11-7-16)12-8-17(9-13-28)18-14-19(23)21(20(24)15-18)27-22(25)26/h14-17,22H,2-13H2,1H3
InChIKeyBQTVOAZZODQZDG-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
5-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-(difluoromethoxy)-1,3-difluorobenzene
CID 139629380
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
2-(difluoromethoxy)-1,3-difluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 18658510
2-(difluoromethoxy)-1,3-difluoro-5-[4-[2-[4-[(E)-hex-4-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67589841
4-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]butyl]-1-iodo-1-propylsilinane
CID 67744713
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
CID 54042574

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane?
The IUPAC name of 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane (CID 139675571) is 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane?
The canonical SMILES for 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane is CCCCCC1CC[Si]2(CC1)CCC(c1cc(F)c(OC(F)F)c(F)c1)CC2.
What is the InChIKey of 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane?
The InChIKey is BQTVOAZZODQZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4OSi/c1-2-3-4-5-16-6-10-28(11-7-16)12-8-17(9-13-28)18-14-19(23)21(20(24)15-18)27-22(25)26/h14-17,22H,2-13H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane?
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane has a molecular weight of 416.58 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane is sourced from PubChem (CID 139675571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).