4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide

C13H12Cl2F12N2O2 — CID 3089631

IUPAC4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H12Cl2F12N2O2/c14-12(24,25)10(20,21)8(16,17)6(30)28-4-2-1-3-5-29-7(31)9(18,19)11(22,23)13(15,26)27/h1-5H2,(H,28,30)(H,29,31)
InChIKeyQCZYXIRIWDXJQL-UHFFFAOYSA-N
MW527.13 g/mol
LogP4.59
Rot. Bonds12

About 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide

4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide (PubChem CID 3089631) has the molecular formula C13H12Cl2F12N2O2 and a molecular weight of 527.13 g/mol. Its IUPAC name is 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide.

Molecular Properties

Compound Name4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide
PubChem CID3089631
Molecular FormulaC13H12Cl2F12N2O2
Molecular Weight527.13 g/mol
Exact Mass526.01
IUPAC Name4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H12Cl2F12N2O2/c14-12(24,25)10(20,21)8(16,17)6(30)28-4-2-1-3-5-29-7(31)9(18,19)11(22,23)13(15,26)27/h1-5H2,(H,28,30)(H,29,31)
InChIKeyQCZYXIRIWDXJQL-UHFFFAOYSA-N
XLogP4.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.13
LogP ≤ 54.59
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-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide?
The IUPAC name of 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide (CID 3089631) is 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide.
What is the SMILES notation for 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide?
The canonical SMILES for 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide is O=C(NCCCCCNC(=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-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide?
The InChIKey is QCZYXIRIWDXJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F12N2O2/c14-12(24,25)10(20,21)8(16,17)6(30)28-4-2-1-3-5-29-7(31)9(18,19)11(22,23)13(15,26)27/h1-5H2,(H,28,30)(H,29,31).
What are the key properties of 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide?
4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide has a molecular weight of 527.13 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]pentyl]-2,2,3,3,4,4-hexafluorobutanamide is sourced from PubChem (CID 3089631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).