4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one

C17H9F17O — CID 11146059

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H9F17O/c18-10(19,7-6-9(35)8-4-2-1-3-5-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6-7H2
InChIKeyBTUHPEAIROZQAU-UHFFFAOYSA-N
MW552.22 g/mol
LogP7.66
Rot. Bonds10

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one (PubChem CID 11146059) has the molecular formula C17H9F17O and a molecular weight of 552.22 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
PubChem CID11146059
Molecular FormulaC17H9F17O
Molecular Weight552.22 g/mol
Exact Mass552.04
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H9F17O/c18-10(19,7-6-9(35)8-4-2-1-3-5-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6-7H2
InChIKeyBTUHPEAIROZQAU-UHFFFAOYSA-N
XLogP7.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.22
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one with MolForge

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Related Compounds

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CID 177435573
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
S-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-phenylbenzenecarbothioate
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4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid
CID 10749092
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)benzoic acid
CID 25227838
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
4,4,5,5,5-pentafluoropentanoyl benzoate
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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one (CID 11146059) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one?
The InChIKey is BTUHPEAIROZQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F17O/c18-10(19,7-6-9(35)8-4-2-1-3-5-8)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6-7H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one has a molecular weight of 552.22 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one is sourced from PubChem (CID 11146059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).