N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide

C16H18F13NO — CID 58454635

IUPACN-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCC(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13NO/c1-4-9(7-6-8-30(3)10(31)5-2)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h5,9H,2,4,6-8H2,1,3H3
InChIKeyAAAGCKFZRUTDIJ-UHFFFAOYSA-N
MW487.30 g/mol
LogP6.18
Rot. Bonds11

About N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide

N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide (PubChem CID 58454635) has the molecular formula C16H18F13NO and a molecular weight of 487.30 g/mol. Its IUPAC name is N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide
PubChem CID58454635
Molecular FormulaC16H18F13NO
Molecular Weight487.30 g/mol
Exact Mass487.12
IUPAC NameN-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCC(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13NO/c1-4-9(7-6-8-30(3)10(31)5-2)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h5,9H,2,4,6-8H2,1,3H3
InChIKeyAAAGCKFZRUTDIJ-UHFFFAOYSA-N
XLogP6.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 56.18
H-Bond Donors ≤ 50
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-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide?
The IUPAC name of N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide (CID 58454635) is N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide?
The canonical SMILES for N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide is C=CC(=O)N(C)CCCC(CC)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-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide?
The InChIKey is AAAGCKFZRUTDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F13NO/c1-4-9(7-6-8-30(3)10(31)5-2)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide?
N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide has a molecular weight of 487.30 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-N-methylprop-2-enamide is sourced from PubChem (CID 58454635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).