1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

C15H12ClF16NO — CID 4140438

IUPAC1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
SMILESO=C(N1CCCCCC1)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/C15H12ClF16NO/c16-15(31,32)14(29,30)13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(34)33-5-3-1-2-4-6-33/h1-6H2
InChIKeyGSJICRDKZBMCAP-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.67
Rot. Bonds8

About 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (PubChem CID 4140438) has the molecular formula C15H12ClF16NO and a molecular weight of 561.69 g/mol. Its IUPAC name is 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
PubChem CID4140438
Molecular FormulaC15H12ClF16NO
Molecular Weight561.69 g/mol
Exact Mass561.04
IUPAC Name1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
SMILESO=C(N1CCCCCC1)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/C15H12ClF16NO/c16-15(31,32)14(29,30)13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(34)33-5-3-1-2-4-6-33/h1-6H2
InChIKeyGSJICRDKZBMCAP-UHFFFAOYSA-N
XLogP6.67
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 ≤ 56.67
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 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The IUPAC name of 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (CID 4140438) is 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is O=C(N1CCCCCC1)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 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The InChIKey is GSJICRDKZBMCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF16NO/c16-15(31,32)14(29,30)13(27,28)12(25,26)11(23,24)10(21,22)9(19,20)8(17,18)7(34)33-5-3-1-2-4-6-33/h1-6H2.
What are the key properties of 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one has a molecular weight of 561.69 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is sourced from PubChem (CID 4140438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).