N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide

C22H36F7NO4Si3 — CID 6427695

IUPACN-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCN(CC(O[Si](C)(C)C)c1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H36F7NO4Si3/c1-30(19(31)20(23,24)21(25,26)22(27,28)29)14-18(34-37(8,9)10)15-11-12-16(32-35(2,3)4)17(13-15)33-36(5,6)7/h11-13,18H,14H2,1-10H3
InChIKeyYGLMMYJNTVLKEX-UHFFFAOYSA-N
MW595.78 g/mol
LogP7.30
Rot. Bonds11

About N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide

N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (PubChem CID 6427695) has the molecular formula C22H36F7NO4Si3 and a molecular weight of 595.78 g/mol. Its IUPAC name is N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
PubChem CID6427695
Molecular FormulaC22H36F7NO4Si3
Molecular Weight595.78 g/mol
Exact Mass595.18
IUPAC NameN-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCN(CC(O[Si](C)(C)C)c1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H36F7NO4Si3/c1-30(19(31)20(23,24)21(25,26)22(27,28)29)14-18(34-37(8,9)10)15-11-12-16(32-35(2,3)4)17(13-15)33-36(5,6)7/h11-13,18H,14H2,1-10H3
InChIKeyYGLMMYJNTVLKEX-UHFFFAOYSA-N
XLogP7.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(Trifluoroacetyl)-O,O'-bis(trimethylsilyl) dopamine
CID 553666
N-(Trifluoroacetyl)-O,O',O''-tris(trimethylsilyl)norepinephrine
CID 553889
N-(Trifluoracetyl)-O,O',O''-tris(trimethylsilyl)epinephrine
CID 553891
N-Trifluoroacetyl-O,O'-bis(trimethylsilyl)metanephrine
CID 626681
Adrenaline, DTFMB-TMS
CID 526012
Adrenaline, DTFMB-TBDMS
CID 528729
Isonormethanephrine, N-TFA-O-TMS
CID 6427696
N-Methyl-3,4-dihydroxyphenylalanine, N-TFA-O-TMS
CID 6427697
Noradrenaline, N-HFB-O-TMS
CID 6427698
Normethanephrine, N-TFA-O-TMS
CID 6427699
Bamethane, N-TFA-O-TMS
CID 6428500
Corbasil, N-TFA-O-TMS
CID 6428501

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The IUPAC name of N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (CID 6427695) is N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.
What is the SMILES notation for N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The canonical SMILES for N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is CN(CC(O[Si](C)(C)C)c1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The InChIKey is YGLMMYJNTVLKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F7NO4Si3/c1-30(19(31)20(23,24)21(25,26)22(27,28)29)14-18(34-37(8,9)10)15-11-12-16(32-35(2,3)4)17(13-15)33-36(5,6)7/h11-13,18H,14H2,1-10H3.
What are the key properties of N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide has a molecular weight of 595.78 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(trimethylsilyloxy)phenyl]-2-trimethylsilyloxyethyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is sourced from PubChem (CID 6427695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).