1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one

C14H11F15O — CID 134879422

IUPAC1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
SMILESO=C(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F15O/c15-8(16,7(30)6-4-2-1-3-5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h6H,1-5H2
InChIKeyCREUGAHHCPBRNS-UHFFFAOYSA-N
MW480.21 g/mol
LogP6.51
Rot. Bonds7

About 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one

1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one (PubChem CID 134879422) has the molecular formula C14H11F15O and a molecular weight of 480.21 g/mol. Its IUPAC name is 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
PubChem CID134879422
Molecular FormulaC14H11F15O
Molecular Weight480.21 g/mol
Exact Mass480.06
IUPAC Name1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
SMILESO=C(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F15O/c15-8(16,7(30)6-4-2-1-3-5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h6H,1-5H2
InChIKeyCREUGAHHCPBRNS-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.21
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The IUPAC name of 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one (CID 134879422) is 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one.
What is the SMILES notation for 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The canonical SMILES for 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one is O=C(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The InChIKey is CREUGAHHCPBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F15O/c15-8(16,7(30)6-4-2-1-3-5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h6H,1-5H2.
What are the key properties of 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one has a molecular weight of 480.21 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one is sourced from PubChem (CID 134879422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).