dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane

C27H41F3N2OSi — CID 20726337

IUPACdimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC[Si](C)(C)CCC(F)(F)F)cc2)nc1
InChIInChI=1S/C27H41F3N2OSi/c1-4-5-6-7-8-9-12-23-21-31-26(32-22-23)24-13-15-25(16-14-24)33-18-10-11-19-34(2,3)20-17-27(28,29)30/h13-16,21-22H,4-12,17-20H2,1-3H3
InChIKeyLNEYEHGNBIJUTD-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.87
Rot. Bonds16

About dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane

dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane (PubChem CID 20726337) has the molecular formula C27H41F3N2OSi and a molecular weight of 494.72 g/mol. Its IUPAC name is dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane.

Molecular Properties

Compound Namedimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane
PubChem CID20726337
Molecular FormulaC27H41F3N2OSi
Molecular Weight494.72 g/mol
Exact Mass494.29
IUPAC Namedimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane
SMILESCCCCCCCCc1cnc(-c2ccc(OCCCC[Si](C)(C)CCC(F)(F)F)cc2)nc1
InChIInChI=1S/C27H41F3N2OSi/c1-4-5-6-7-8-9-12-23-21-31-26(32-22-23)24-13-15-25(16-14-24)33-18-10-11-19-34(2,3)20-17-27(28,29)30/h13-16,21-22H,4-12,17-20H2,1-3H3
InChIKeyLNEYEHGNBIJUTD-UHFFFAOYSA-N
XLogP8.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethyl-dimethyl-[11-[4-(5-octylpyrimidin-2-yl)phenoxy]undecyl]silane
CID 14744865
dimethyl-[8-[4-(5-octylpyrimidin-2-yl)phenoxy]octyl]-(trimethylsilylmethyl)silane
CID 22677041
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
[4-[5-[4-[dimethyl(3,3,3-trifluoropropyl)silyl]butoxy]pyrimidin-2-yl]phenyl] 4-pentylbenzoate
CID 20726298
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
2-(4-decoxyphenyl)-5-(5-fluorohexyl)pyrimidine
CID 139691650
2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine
CID 67902868

Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane?
The IUPAC name of dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane (CID 20726337) is dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane.
What is the SMILES notation for dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane?
The canonical SMILES for dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane is CCCCCCCCc1cnc(-c2ccc(OCCCC[Si](C)(C)CCC(F)(F)F)cc2)nc1.
What is the InChIKey of dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane?
The InChIKey is LNEYEHGNBIJUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3N2OSi/c1-4-5-6-7-8-9-12-23-21-31-26(32-22-23)24-13-15-25(16-14-24)33-18-10-11-19-34(2,3)20-17-27(28,29)30/h13-16,21-22H,4-12,17-20H2,1-3H3.
What are the key properties of dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane?
dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane has a molecular weight of 494.72 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[4-(5-octylpyrimidin-2-yl)phenoxy]butyl]-(3,3,3-trifluoropropyl)silane is sourced from PubChem (CID 20726337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).