N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide

C11H6F15NO — CID 100946211

IUPACN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide
SMILESC=CC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F15NO/c1-2-4(28)27-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2,(H,27,28)
InChIKeyGZUJPJBXZUVMML-UHFFFAOYSA-N
MW453.15 g/mol
LogP4.66
Rot. Bonds8

About N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide

N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide (PubChem CID 100946211) has the molecular formula C11H6F15NO and a molecular weight of 453.15 g/mol. Its IUPAC name is N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide
PubChem CID100946211
Molecular FormulaC11H6F15NO
Molecular Weight453.15 g/mol
Exact Mass453.02
IUPAC NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide
SMILESC=CC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F15NO/c1-2-4(28)27-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2,(H,27,28)
InChIKeyGZUJPJBXZUVMML-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.15
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide?
The IUPAC name of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide (CID 100946211) is N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide.
What is the SMILES notation for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide?
The canonical SMILES for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide is C=CC(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide?
The InChIKey is GZUJPJBXZUVMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F15NO/c1-2-4(28)27-3-5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)26/h2H,1,3H2,(H,27,28).
What are the key properties of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide?
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide has a molecular weight of 453.15 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)prop-2-enamide is sourced from PubChem (CID 100946211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).