9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide

C14H12ClF16N3O — CID 3476029

IUPAC9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
SMILESCN1CCN(NC(=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/C14H12ClF16N3O/c1-33-2-4-34(5-3-33)32-6(35)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h2-5H2,1H3,(H,32,35)
InChIKeyLHRTXFHCSGNNRF-UHFFFAOYSA-N
MW577.69 g/mol
LogP4.54
Rot. Bonds9

About 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide (PubChem CID 3476029) has the molecular formula C14H12ClF16N3O and a molecular weight of 577.69 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-N-(4-methylpiperazin-1-yl)nonanamide.

Molecular Properties

Compound Name9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
PubChem CID3476029
Molecular FormulaC14H12ClF16N3O
Molecular Weight577.69 g/mol
Exact Mass577.04
IUPAC Name9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
SMILESCN1CCN(NC(=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/C14H12ClF16N3O/c1-33-2-4-34(5-3-33)32-6(35)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h2-5H2,1H3,(H,32,35)
InChIKeyLHRTXFHCSGNNRF-UHFFFAOYSA-N
XLogP4.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(4-methylpiperazin-1-yl)nonanamide?
The IUPAC name of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide (CID 3476029) is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide.
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-N-(4-methylpiperazin-1-yl)nonanamide?
The canonical SMILES for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide is CN1CCN(NC(=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-N-(4-methylpiperazin-1-yl)nonanamide?
The InChIKey is LHRTXFHCSGNNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF16N3O/c1-33-2-4-34(5-3-33)32-6(35)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h2-5H2,1H3,(H,32,35).
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-N-(4-methylpiperazin-1-yl)nonanamide?
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide has a molecular weight of 577.69 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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-N-(4-methylpiperazin-1-yl)nonanamide is sourced from PubChem (CID 3476029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).