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

C14H16F13NO — CID 20727668

IUPAC2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide
SMILESCCC(C)(C)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F13NO/c1-4-8(2,3)7(29)28-6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-6H2,1-3H3,(H,28,29)
InChIKeyNKBHALBNOKWDSU-UHFFFAOYSA-N
MW461.26 g/mol
LogP5.67
Rot. Bonds9

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

2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide (PubChem CID 20727668) has the molecular formula C14H16F13NO and a molecular weight of 461.26 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide
PubChem CID20727668
Molecular FormulaC14H16F13NO
Molecular Weight461.26 g/mol
Exact Mass461.10
IUPAC Name2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide
SMILESCCC(C)(C)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F13NO/c1-4-8(2,3)7(29)28-6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-6H2,1-3H3,(H,28,29)
InChIKeyNKBHALBNOKWDSU-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.26
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide with MolForge

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Related Compounds

N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 3735895
n-Dodecyl-2,2,2-trifluoroacetamide
CID 611266
2,2,3,3,4,4,4-Heptafluoro-N-hexylbutanamide
CID 540603
2,2,3,3,4,4,4-Heptafluoro-n-undecylbutanamide
CID 607665
n-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 614791
n-Dodecyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 614894
2,2,3,3,4,4,4-heptafluoro-N-heptan-2-ylbutanamide
CID 4686073
N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 5127442
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-octylnonanamide
CID 3089692
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 3308027
N-Dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-N-pentylnonanamide
CID 4165117

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-tridecafluorooctyl)butanamide?
The IUPAC name of 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide (CID 20727668) is 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 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide?
The canonical SMILES for 2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide is CCC(C)(C)C(=O)NCCC(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-tridecafluorooctyl)butanamide?
The InChIKey is NKBHALBNOKWDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F13NO/c1-4-8(2,3)7(29)28-6-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-6H2,1-3H3,(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-tridecafluorooctyl)butanamide?
2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)butanamide has a molecular weight of 461.26 g/mol, XLogP of 5.67, 9 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-tridecafluorooctyl)butanamide is sourced from PubChem (CID 20727668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).