2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide

C16H18F13NO — CID 59248250

IUPAC2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide
SMILESC=C(C)C(=O)NCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13NO/c1-9(2)10(31)30-8-6-4-3-5-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1,3-8H2,2H3,(H,30,31)
InChIKeyCEDNOZJCJFNRJB-UHFFFAOYSA-N
MW487.30 g/mol
LogP6.37
Rot. Bonds12

About 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide

2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide (PubChem CID 59248250) has the molecular formula C16H18F13NO and a molecular weight of 487.30 g/mol. Its IUPAC name is 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide
PubChem CID59248250
Molecular FormulaC16H18F13NO
Molecular Weight487.30 g/mol
Exact Mass487.12
IUPAC Name2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide
SMILESC=C(C)C(=O)NCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13NO/c1-9(2)10(31)30-8-6-4-3-5-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1,3-8H2,2H3,(H,30,31)
InChIKeyCEDNOZJCJFNRJB-UHFFFAOYSA-N
XLogP6.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 20757978
2-methyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide (CID 59248250) is 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide is C=C(C)C(=O)NCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide?
The InChIKey is CEDNOZJCJFNRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F13NO/c1-9(2)10(31)30-8-6-4-3-5-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1,3-8H2,2H3,(H,30,31).
What are the key properties of 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide?
2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide has a molecular weight of 487.30 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)prop-2-enamide is sourced from PubChem (CID 59248250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).