2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide

C14H14F13NO — CID 59018873

IUPAC2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
SMILESC=C(C)C(=O)NCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-7(2)8(29)28-6-4-3-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1,3-6H2,2H3,(H,28,29)
InChIKeyOZPYRCSEGFAQJC-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.59
Rot. Bonds10

About 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide

2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide (PubChem CID 59018873) has the molecular formula C14H14F13NO and a molecular weight of 459.25 g/mol. Its IUPAC name is 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
PubChem CID59018873
Molecular FormulaC14H14F13NO
Molecular Weight459.25 g/mol
Exact Mass459.09
IUPAC Name2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
SMILESC=C(C)C(=O)NCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-7(2)8(29)28-6-4-3-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1,3-6H2,2H3,(H,28,29)
InChIKeyOZPYRCSEGFAQJC-UHFFFAOYSA-N
XLogP5.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide (CID 59018873) is 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide is C=C(C)C(=O)NCCCCC(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-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide?
The InChIKey is OZPYRCSEGFAQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F13NO/c1-7(2)8(29)28-6-4-3-5-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1,3-6H2,2H3,(H,28,29).
What are the key properties of 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide?
2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide has a molecular weight of 459.25 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide is sourced from PubChem (CID 59018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).