4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide

C17H18F9NO3 — CID 175048525

IUPAC4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(N)=O)cc1
InChIInChI=1S/C17H18F9NO3/c1-13(2,3)30-29-11(9-4-6-10(7-5-9)12(27)28)8-14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7,11H,8H2,1-3H3,(H2,27,28)
InChIKeyRVYZUHOQIGXMNN-UHFFFAOYSA-N
MW455.32 g/mol
LogP5.43
Rot. Bonds8

About 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide

4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide (PubChem CID 175048525) has the molecular formula C17H18F9NO3 and a molecular weight of 455.32 g/mol. Its IUPAC name is 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide.

Molecular Properties

Compound Name4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide
PubChem CID175048525
Molecular FormulaC17H18F9NO3
Molecular Weight455.32 g/mol
Exact Mass455.11
IUPAC Name4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide
SMILESCC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(N)=O)cc1
InChIInChI=1S/C17H18F9NO3/c1-13(2,3)30-29-11(9-4-6-10(7-5-9)12(27)28)8-14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7,11H,8H2,1-3H3,(H2,27,28)
InChIKeyRVYZUHOQIGXMNN-UHFFFAOYSA-N
XLogP5.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.32
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene
CID 175043636
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)benzene
CID 175044031
1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone
CID 156763228
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methylbenzene
CID 132512770
1-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-methoxybenzene
CID 132512772
ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate
CID 156764576
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
CID 156764773
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-4-nitrobenzene
CID 162347848
5-tert-butylperoxy-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodecane
CID 175043633
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
CID 156763883
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide?
The IUPAC name of 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide (CID 175048525) is 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide.
What is the SMILES notation for 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide?
The canonical SMILES for 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide is CC(C)(C)OOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide?
The InChIKey is RVYZUHOQIGXMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F9NO3/c1-13(2,3)30-29-11(9-4-6-10(7-5-9)12(27)28)8-14(18,19)15(20,21)16(22,23)17(24,25)26/h4-7,11H,8H2,1-3H3,(H2,27,28).
What are the key properties of 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide?
4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide has a molecular weight of 455.32 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide is sourced from PubChem (CID 175048525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).