1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene

C18H13F17 — CID 23120854

IUPAC1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene
SMILESFC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)c1ccccc1
InChIInChI=1S/C18H13F17/c19-7(9(21)11(23)14(26)27)8(20)10(22)13(25)16(30,31)18(34,35)17(32,33)15(28,29)12(24)6-4-2-1-3-5-6/h1-5,7-14H
InChIKeyIXYMXAXKXQFHNI-UHFFFAOYSA-N
MW552.27 g/mol
LogP7.53
Rot. Bonds12

About 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene

1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene (PubChem CID 23120854) has the molecular formula C18H13F17 and a molecular weight of 552.27 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene
PubChem CID23120854
Molecular FormulaC18H13F17
Molecular Weight552.27 g/mol
Exact Mass552.07
IUPAC Name1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene
SMILESFC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)c1ccccc1
InChIInChI=1S/C18H13F17/c19-7(9(21)11(23)14(26)27)8(20)10(22)13(25)16(30,31)18(34,35)17(32,33)15(28,29)12(24)6-4-2-1-3-5-6/h1-5,7-14H
InChIKeyIXYMXAXKXQFHNI-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene (CID 23120854) is 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene is FC(F)C(F)C(F)C(F)C(F)C(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)c1ccccc1.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene?
The InChIKey is IXYMXAXKXQFHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F17/c19-7(9(21)11(23)14(26)27)8(20)10(22)13(25)16(30,31)18(34,35)17(32,33)15(28,29)12(24)6-4-2-1-3-5-6/h1-5,7-14H.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene?
1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene has a molecular weight of 552.27 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,7,8,9,10,11,12,12-heptadecafluorododecylbenzene is sourced from PubChem (CID 23120854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).