(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene

C11H3F17 — CID 98117240

IUPAC(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene
SMILESC[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]21F
InChIInChI=1S/C11H3F17/c1-2(12)3(13)4(14,7(19,20)9(23,24)5(2,15)16)8(21,22)11(27,28)10(25,26)6(3,17)18/h1H3/t2-,3-,4+/m0/s1
InChIKeyUFJBZZBHLIAIBE-YVZJFKFKSA-N
MW458.11 g/mol
LogP5.61
Rot. Bonds

About (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene

(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene (PubChem CID 98117240) has the molecular formula C11H3F17 and a molecular weight of 458.11 g/mol. Its IUPAC name is (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene.

Molecular Properties

Compound Name(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene
PubChem CID98117240
Molecular FormulaC11H3F17
Molecular Weight458.11 g/mol
Exact Mass458.00
IUPAC Name(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene
SMILESC[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]21F
InChIInChI=1S/C11H3F17/c1-2(12)3(13)4(14,7(19,20)9(23,24)5(2,15)16)8(21,22)11(27,28)10(25,26)6(3,17)18/h1H3/t2-,3-,4+/m0/s1
InChIKeyUFJBZZBHLIAIBE-YVZJFKFKSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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(1S,3S,5S,6S)-1,2,2,3,4,4,5,6,7,7-decafluorotricyclo[3.2.0.03,6]heptane
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CID 576606
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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene?
The IUPAC name of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene (CID 98117240) is (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene.
What is the SMILES notation for (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene?
The canonical SMILES for (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene is C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]21F.
What is the InChIKey of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene?
The InChIKey is UFJBZZBHLIAIBE-YVZJFKFKSA-N. The full InChI is InChI=1S/C11H3F17/c1-2(12)3(13)4(14,7(19,20)9(23,24)5(2,15)16)8(21,22)11(27,28)10(25,26)6(3,17)18/h1H3/t2-,3-,4+/m0/s1.
What are the key properties of (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene?
(4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene has a molecular weight of 458.11 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aS)-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8a-heptadecafluoro-8-methylnaphthalene is sourced from PubChem (CID 98117240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).