benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane

C21H21F17O3Si — CID 139931305

IUPACbenzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane
SMILESCCO[Si](Cc1ccccc1)(OCC)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21F17O3Si/c1-3-39-42(40-4-2,12-13-8-6-5-7-9-13)41-11-10-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h5-9H,3-4,10-12H2,1-2H3
InChIKeyWRMXRDKCXQQETJ-UHFFFAOYSA-N
MW672.45 g/mol
LogP8.20
Rot. Bonds16

About benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane

benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane (PubChem CID 139931305) has the molecular formula C21H21F17O3Si and a molecular weight of 672.45 g/mol. Its IUPAC name is benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane.

Molecular Properties

Compound Namebenzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane
PubChem CID139931305
Molecular FormulaC21H21F17O3Si
Molecular Weight672.45 g/mol
Exact Mass672.10
IUPAC Namebenzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane
SMILESCCO[Si](Cc1ccccc1)(OCC)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21F17O3Si/c1-3-39-42(40-4-2,12-13-8-6-5-7-9-13)41-11-10-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h5-9H,3-4,10-12H2,1-2H3
InChIKeyWRMXRDKCXQQETJ-UHFFFAOYSA-N
XLogP8.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.45
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane?
The IUPAC name of benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane (CID 139931305) is benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane.
What is the SMILES notation for benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane?
The canonical SMILES for benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane is CCO[Si](Cc1ccccc1)(OCC)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane?
The InChIKey is WRMXRDKCXQQETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F17O3Si/c1-3-39-42(40-4-2,12-13-8-6-5-7-9-13)41-11-10-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane?
benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane has a molecular weight of 672.45 g/mol, XLogP of 8.20, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethoxy-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)silane is sourced from PubChem (CID 139931305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).