11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one

C16H10ClF20NO — CID 4134117

IUPAC11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one
SMILESO=C(N1CCCCC1)C(F)(F)C(F)(F)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
InChIInChI=1S/C16H10ClF20NO/c17-16(36,37)15(34,35)14(32,33)13(30,31)12(28,29)11(26,27)10(24,25)9(22,23)8(20,21)7(18,19)6(39)38-4-2-1-3-5-38/h1-5H2
InChIKeyGJIDDHPMKPIRJV-UHFFFAOYSA-N
MW647.67 g/mol
LogP7.55
Rot. Bonds10

About 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one

11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one (PubChem CID 4134117) has the molecular formula C16H10ClF20NO and a molecular weight of 647.67 g/mol. Its IUPAC name is 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one.

Molecular Properties

Compound Name11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one
PubChem CID4134117
Molecular FormulaC16H10ClF20NO
Molecular Weight647.67 g/mol
Exact Mass647.01
IUPAC Name11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one
SMILESO=C(N1CCCCC1)C(F)(F)C(F)(F)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
InChIInChI=1S/C16H10ClF20NO/c17-16(36,37)15(34,35)14(32,33)13(30,31)12(28,29)11(26,27)10(24,25)9(22,23)8(20,21)7(18,19)6(39)38-4-2-1-3-5-38/h1-5H2
InChIKeyGJIDDHPMKPIRJV-UHFFFAOYSA-N
XLogP7.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 57.55
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'}

Analyze 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one?
The IUPAC name of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one (CID 4134117) is 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one.
What is the SMILES notation for 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one?
The canonical SMILES for 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one is O=C(N1CCCCC1)C(F)(F)C(F)(F)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.
What is the InChIKey of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one?
The InChIKey is GJIDDHPMKPIRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF20NO/c17-16(36,37)15(34,35)14(32,33)13(30,31)12(28,29)11(26,27)10(24,25)9(22,23)8(20,21)7(18,19)6(39)38-4-2-1-3-5-38/h1-5H2.
What are the key properties of 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one?
11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one has a molecular weight of 647.67 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one is sourced from PubChem (CID 4134117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).