9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one

C15H12ClF16NO — CID 4668863

IUPAC9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one
SMILESCC1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1
InChIInChI=1S/C15H12ClF16NO/c1-6-2-4-33(5-3-6)7(34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(16,31)32/h6H,2-5H2,1H3
InChIKeyCMAQJSMGJNILIL-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.52
Rot. Bonds8

About 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one (PubChem CID 4668863) has the molecular formula C15H12ClF16NO and a molecular weight of 561.69 g/mol. Its IUPAC name is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one.

Molecular Properties

Compound Name9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one
PubChem CID4668863
Molecular FormulaC15H12ClF16NO
Molecular Weight561.69 g/mol
Exact Mass561.04
IUPAC Name9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one
SMILESCC1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1
InChIInChI=1S/C15H12ClF16NO/c1-6-2-4-33(5-3-6)7(34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(16,31)32/h6H,2-5H2,1H3
InChIKeyCMAQJSMGJNILIL-UHFFFAOYSA-N
XLogP6.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one?
The IUPAC name of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one (CID 4668863) is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one.
What is the SMILES notation for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one?
The canonical SMILES for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one is CC1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1.
What is the InChIKey of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one?
The InChIKey is CMAQJSMGJNILIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF16NO/c1-6-2-4-33(5-3-6)7(34)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(16,31)32/h6H,2-5H2,1H3.
What are the key properties of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one?
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one has a molecular weight of 561.69 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperidin-1-yl)nonan-1-one is sourced from PubChem (CID 4668863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).