N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide

C21H29F7N2O5Si — CID 545988

IUPACN-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide
SMILESCc1cccc(OCC(CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)O[Si](C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H29F7N2O5Si/c1-13-9-8-10-15(16(13)30(32)33)34-12-14(35-36(5,6)7)11-29(18(2,3)4)17(31)19(22,23)20(24,25)21(26,27)28/h8-10,14H,11-12H2,1-7H3
InChIKeyPDGJMGGKDRVEAQ-UHFFFAOYSA-N
MW550.54 g/mol
LogP5.96
Rot. Bonds10

About N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide

N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide (PubChem CID 545988) has the molecular formula C21H29F7N2O5Si and a molecular weight of 550.54 g/mol. Its IUPAC name is N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide
PubChem CID545988
Molecular FormulaC21H29F7N2O5Si
Molecular Weight550.54 g/mol
Exact Mass550.17
IUPAC NameN-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide
SMILESCc1cccc(OCC(CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)O[Si](C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H29F7N2O5Si/c1-13-9-8-10-15(16(13)30(32)33)34-12-14(35-36(5,6)7)11-29(18(2,3)4)17(31)19(22,23)20(24,25)21(26,27)28/h8-10,14H,11-12H2,1-7H3
InChIKeyPDGJMGGKDRVEAQ-UHFFFAOYSA-N
XLogP5.96
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide?
The IUPAC name of N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide (CID 545988) is N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide.
What is the SMILES notation for N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide?
The canonical SMILES for N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide is Cc1cccc(OCC(CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C)O[Si](C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide?
The InChIKey is PDGJMGGKDRVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F7N2O5Si/c1-13-9-8-10-15(16(13)30(32)33)34-12-14(35-36(5,6)7)11-29(18(2,3)4)17(31)19(22,23)20(24,25)21(26,27)28/h8-10,14H,11-12H2,1-7H3.
What are the key properties of N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide?
N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide has a molecular weight of 550.54 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2,3,3,4,4,4-heptafluoro-N-[3-(3-methyl-2-nitrophenoxy)-2-trimethylsilyloxypropyl]butanamide is sourced from PubChem (CID 545988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).