(4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene

C17F30 — CID 54056440

About (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene

(4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene (PubChem CID 54056440) has the molecular formula C17F30 and a molecular weight of 774.13 g/mol. Its IUPAC name is (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene.

Molecular Properties

• Compound Name: (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene
• PubChem CID: 54056440
• Molecular Formula: C17F30
• Molecular Weight: 774.13 g/mol
• Exact Mass: 773.95
• IUPAC Name: (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F
• InChI: InChI=1S/C17F30/c18-1-2(19)4(21,9(29,30)14(39,40)12(35,36)7(2,25)26)5(22,10(31,32)15(41,42)16(43,44)17(45,46)47)3(1,20)8(27,28)13(37,38)11(33,34)6(1,23)24/t1-,2-,3-,4+,5?/m0/s1
• InChIKey: LWPDBLHDUGVZIJ-KJYRGHFWSA-N
• XLogP: 9.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.13
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene?

The IUPAC name of (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene (CID 54056440) is (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene.

What is the SMILES notation for (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene?

The canonical SMILES for (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]12F.

What is the InChIKey of (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene?

The InChIKey is LWPDBLHDUGVZIJ-KJYRGHFWSA-N. The full InChI is InChI=1S/C17F30/c18-1-2(19)4(21,9(29,30)14(39,40)12(35,36)7(2,25)26)5(22,10(31,32)15(41,42)16(43,44)17(45,46)47)3(1,20)8(27,28)13(37,38)11(33,34)6(1,23)24/t1-,2-,3-,4+,5?/m0/s1.

What are the key properties of (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene?

(4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene has a molecular weight of 774.13 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,4bR,8aS,9aR)-1,1,2,2,3,3,4,4,4a,4b,5,5,6,6,7,7,8,8,8a,9,9a-henicosafluoro-9-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)fluorene is sourced from PubChem (CID 54056440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).