heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C13H20F5NO3 — CID 91730488

IUPACheptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-3-4-5-6-7-8-22-10(20)9-19(2)11(21)12(14,15)13(16,17)18/h3-9H2,1-2H3
InChIKeyPJEMFNQVJAZNPJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.16
Rot. Bonds9

About heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91730488) has the molecular formula C13H20F5NO3 and a molecular weight of 333.30 g/mol. Its IUPAC name is heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91730488
Molecular FormulaC13H20F5NO3
Molecular Weight333.30 g/mol
Exact Mass333.14
IUPAC Nameheptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-3-4-5-6-7-8-22-10(20)9-19(2)11(21)12(14,15)13(16,17)18/h3-9H2,1-2H3
InChIKeyPJEMFNQVJAZNPJ-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, isohexyl ester
CID 91730486
Sarcosine, n-pentafluoropropionyl-, hexyl ester
CID 91730511
Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Sarcosine, n-pentafluoropropionyl-, tetradecyl ester
CID 91730565
Sarcosine, n-pentafluoropropionyl-, dodecyl ester
CID 91730566
Sarcosine, n-pentafluoropropionyl-, pentadecyl ester
CID 91730567
Sarcosine, n-pentafluoropropionyl-, hexadecyl ester
CID 91730571
Sarcosine, n-pentafluoropropionyl-, heptadecyl ester
CID 91730572
Sarcosine, n-pentafluoropropionyl-, octadecyl ester
CID 91730573
Sarcosine, n-heptafluorobutyryl-, heptyl ester
CID 91737551
Sarcosine, n-heptafluorobutyryl-, pentyl ester
CID 91737639
Sarcosine, n-heptafluorobutyryl-, pentadecyl ester
CID 91737662

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91730488) is heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is PJEMFNQVJAZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO3/c1-3-4-5-6-7-8-22-10(20)9-19(2)11(21)12(14,15)13(16,17)18/h3-9H2,1-2H3.
What are the key properties of heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 333.30 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91730488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).