2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide

C14H14F13NO — CID 58159243

IUPAC2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide
SMILESC=C(NC(=O)C(C)(C)CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-5-8(3,4)7(29)28-6(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,5H2,1,3-4H3,(H,28,29)
InChIKeySOZHIXJNCPRNOR-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.79
Rot. Bonds8

About 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide

2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide (PubChem CID 58159243) has the molecular formula C14H14F13NO and a molecular weight of 459.25 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide
PubChem CID58159243
Molecular FormulaC14H14F13NO
Molecular Weight459.25 g/mol
Exact Mass459.09
IUPAC Name2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide
SMILESC=C(NC(=O)C(C)(C)CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-5-8(3,4)7(29)28-6(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,5H2,1,3-4H3,(H,28,29)
InChIKeySOZHIXJNCPRNOR-UHFFFAOYSA-N
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 3406940
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N'-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)nonanehydrazide
CID 3089752
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2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluorotridec-1-ene
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide?
The IUPAC name of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide (CID 58159243) is 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide.
What is the SMILES notation for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide?
The canonical SMILES for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide is C=C(NC(=O)C(C)(C)CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide?
The InChIKey is SOZHIXJNCPRNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F13NO/c1-5-8(3,4)7(29)28-6(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,5H2,1,3-4H3,(H,28,29).
What are the key properties of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide?
2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide has a molecular weight of 459.25 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide is sourced from PubChem (CID 58159243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).