N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide

C15H19F12NO — CID 59027290

IUPACN-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide
SMILESCCC(C)C(=O)N(C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H19F12NO/c1-4-8(2)9(29)28(3)7-5-6-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h8,10H,4-7H2,1-3H3
InChIKeyXCVKJLMUZSKFEU-UHFFFAOYSA-N
MW457.30 g/mol
LogP5.71
Rot. Bonds11

About N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide

N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide (PubChem CID 59027290) has the molecular formula C15H19F12NO and a molecular weight of 457.30 g/mol. Its IUPAC name is N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide
PubChem CID59027290
Molecular FormulaC15H19F12NO
Molecular Weight457.30 g/mol
Exact Mass457.13
IUPAC NameN-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide
SMILESCCC(C)C(=O)N(C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H19F12NO/c1-4-8(2)9(29)28(3)7-5-6-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h8,10H,4-7H2,1-3H3
InChIKeyXCVKJLMUZSKFEU-UHFFFAOYSA-N
XLogP5.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.30
LogP ≤ 55.71
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-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide?
The IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide (CID 59027290) is N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide.
What is the SMILES notation for N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide?
The canonical SMILES for N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide is CCC(C)C(=O)N(C)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide?
The InChIKey is XCVKJLMUZSKFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F12NO/c1-4-8(2)9(29)28(3)7-5-6-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h8,10H,4-7H2,1-3H3.
What are the key properties of N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide?
N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide has a molecular weight of 457.30 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononyl)-N,2-dimethylbutanamide is sourced from PubChem (CID 59027290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).