4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide

C14H14Cl2F12N2O2 — CID 3089640

IUPAC4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H14Cl2F12N2O2/c15-13(25,26)11(21,22)9(17,18)7(31)29-5-3-1-2-4-6-30-8(32)10(19,20)12(23,24)14(16,27)28/h1-6H2,(H,29,31)(H,30,32)
InChIKeyQJNPNRJOODIYAI-UHFFFAOYSA-N
MW541.16 g/mol
LogP4.98
Rot. Bonds13

About 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide

4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide (PubChem CID 3089640) has the molecular formula C14H14Cl2F12N2O2 and a molecular weight of 541.16 g/mol. Its IUPAC name is 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide.

Molecular Properties

Compound Name4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide
PubChem CID3089640
Molecular FormulaC14H14Cl2F12N2O2
Molecular Weight541.16 g/mol
Exact Mass540.02
IUPAC Name4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H14Cl2F12N2O2/c15-13(25,26)11(21,22)9(17,18)7(31)29-5-3-1-2-4-6-30-8(32)10(19,20)12(23,24)14(16,27)28/h1-6H2,(H,29,31)(H,30,32)
InChIKeyQJNPNRJOODIYAI-UHFFFAOYSA-N
XLogP4.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.16
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide?
The IUPAC name of 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide (CID 3089640) is 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide.
What is the SMILES notation for 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide?
The canonical SMILES for 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide is O=C(NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide?
The InChIKey is QJNPNRJOODIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F12N2O2/c15-13(25,26)11(21,22)9(17,18)7(31)29-5-3-1-2-4-6-30-8(32)10(19,20)12(23,24)14(16,27)28/h1-6H2,(H,29,31)(H,30,32).
What are the key properties of 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide?
4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide has a molecular weight of 541.16 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexyl]-2,2,3,3,4,4-hexafluorobutanamide is sourced from PubChem (CID 3089640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).