4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide

C12H16ClF6NO — CID 4125332

IUPAC4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H16ClF6NO/c13-12(18,19)11(16,17)10(14,15)9(21)20-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,20,21)
InChIKeySMIRPESRYMMNKP-UHFFFAOYSA-N
MW339.71 g/mol
LogP4.32
Rot. Bonds4

About 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide

4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide (PubChem CID 4125332) has the molecular formula C12H16ClF6NO and a molecular weight of 339.71 g/mol. Its IUPAC name is 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide.

Molecular Properties

Compound Name4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide
PubChem CID4125332
Molecular FormulaC12H16ClF6NO
Molecular Weight339.71 g/mol
Exact Mass339.08
IUPAC Name4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide
SMILESO=C(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H16ClF6NO/c13-12(18,19)11(16,17)10(14,15)9(21)20-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,20,21)
InChIKeySMIRPESRYMMNKP-UHFFFAOYSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.71
LogP ≤ 54.32
H-Bond Donors ≤ 51
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 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide?
The IUPAC name of 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide (CID 4125332) is 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide.
What is the SMILES notation for 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide?
The canonical SMILES for 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide is O=C(NC1CCCCCCC1)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide?
The InChIKey is SMIRPESRYMMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF6NO/c13-12(18,19)11(16,17)10(14,15)9(21)20-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,20,21).
What are the key properties of 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide?
4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide has a molecular weight of 339.71 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclooctyl-2,2,3,3,4,4-hexafluorobutanamide is sourced from PubChem (CID 4125332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).