N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide

C18H24F13NO — CID 21020748

IUPACN-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide
SMILESCCCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(C)(C)CC
InChIInChI=1S/C18H24F13NO/c1-5-7-9-32(11(33)12(3,4)6-2)10-8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-10H2,1-4H3
InChIKeyQMZJYCYVTHZPPF-UHFFFAOYSA-N
MW517.37 g/mol
LogP7.18
Rot. Bonds12

About N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide

N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide (PubChem CID 21020748) has the molecular formula C18H24F13NO and a molecular weight of 517.37 g/mol. Its IUPAC name is N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide.

Molecular Properties

Compound NameN-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide
PubChem CID21020748
Molecular FormulaC18H24F13NO
Molecular Weight517.37 g/mol
Exact Mass517.17
IUPAC NameN-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide
SMILESCCCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(C)(C)CC
InChIInChI=1S/C18H24F13NO/c1-5-7-9-32(11(33)12(3,4)6-2)10-8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-10H2,1-4H3
InChIKeyQMZJYCYVTHZPPF-UHFFFAOYSA-N
XLogP7.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide?
The IUPAC name of N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide (CID 21020748) is N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide.
What is the SMILES notation for N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide?
The canonical SMILES for N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide is CCCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(C)(C)CC.
What is the InChIKey of N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide?
The InChIKey is QMZJYCYVTHZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F13NO/c1-5-7-9-32(11(33)12(3,4)6-2)10-8-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-10H2,1-4H3.
What are the key properties of N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide?
N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide has a molecular weight of 517.37 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide is sourced from PubChem (CID 21020748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).