1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone

C16H13F11O2 — CID 156763228

IUPAC1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H13F11O2/c1-8(28)9-3-5-10(6-4-9)11(29-2)7-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-6,11H,7H2,1-2H3
InChIKeyNUHRCWJHFUXBLZ-UHFFFAOYSA-N
MW446.26 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone

1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone (PubChem CID 156763228) has the molecular formula C16H13F11O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone
PubChem CID156763228
Molecular FormulaC16H13F11O2
Molecular Weight446.26 g/mol
Exact Mass446.07
IUPAC Name1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone
SMILESCOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H13F11O2/c1-8(28)9-3-5-10(6-4-9)11(29-2)7-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-6,11H,7H2,1-2H3
InChIKeyNUHRCWJHFUXBLZ-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone with MolForge

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Related Compounds

1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
ethyl 4-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzoate
CID 156764576
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
1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156764892
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-4-propan-2-yloxybenzene
CID 156765990
4-(1-tert-butylperoxy-3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzamide
CID 175048525
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
[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
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone (CID 156763228) is 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone is COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone?
The InChIKey is NUHRCWJHFUXBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F11O2/c1-8(28)9-3-5-10(6-4-9)11(29-2)7-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-6,11H,7H2,1-2H3.
What are the key properties of 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone?
1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone has a molecular weight of 446.26 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone is sourced from PubChem (CID 156763228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).