2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide

C13H13F11N2O3 — CID 58937557

IUPAC2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCNC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F11N2O3/c1-6(2)7(27)25-4-3-5-26-8(28)9(14,11(17,18)19)29-13(23,24)10(15,16)12(20,21)22/h1,3-5H2,2H3,(H,25,27)(H,26,28)
InChIKeyRKPHKBIWCJZSRY-UHFFFAOYSA-N
MW454.24 g/mol
LogP3.22
Rot. Bonds9

About 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide

2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide (PubChem CID 58937557) has the molecular formula C13H13F11N2O3 and a molecular weight of 454.24 g/mol. Its IUPAC name is 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide
PubChem CID58937557
Molecular FormulaC13H13F11N2O3
Molecular Weight454.24 g/mol
Exact Mass454.08
IUPAC Name2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCNC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F11N2O3/c1-6(2)7(27)25-4-3-5-26-8(28)9(14,11(17,18)19)29-13(23,24)10(15,16)12(20,21)22/h1,3-5H2,2H3,(H,25,27)(H,26,28)
InChIKeyRKPHKBIWCJZSRY-UHFFFAOYSA-N
XLogP3.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide (CID 58937557) is 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide is C=C(C)C(=O)NCCCNC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide?
The InChIKey is RKPHKBIWCJZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F11N2O3/c1-6(2)7(27)25-4-3-5-26-8(28)9(14,11(17,18)19)29-13(23,24)10(15,16)12(20,21)22/h1,3-5H2,2H3,(H,25,27)(H,26,28).
What are the key properties of 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide?
2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide has a molecular weight of 454.24 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]propyl]prop-2-enamide is sourced from PubChem (CID 58937557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).