pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

C12H16F7NO3 — CID 91737639

IUPACpentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO3/c1-3-4-5-6-23-8(21)7-20(2)9(22)10(13,14)11(15,16)12(17,18)19/h3-7H2,1-2H3
InChIKeyOAZIBCRUEVFOKV-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.01
Rot. Bonds8

About pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737639) has the molecular formula C12H16F7NO3 and a molecular weight of 355.25 g/mol. Its IUPAC name is pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namepentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737639
Molecular FormulaC12H16F7NO3
Molecular Weight355.25 g/mol
Exact Mass355.10
IUPAC Namepentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO3/c1-3-4-5-6-23-8(21)7-20(2)9(22)10(13,14)11(15,16)12(17,18)19/h3-7H2,1-2H3
InChIKeyOAZIBCRUEVFOKV-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737639) is pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is OAZIBCRUEVFOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO3/c1-3-4-5-6-23-8(21)7-20(2)9(22)10(13,14)11(15,16)12(17,18)19/h3-7H2,1-2H3.
What are the key properties of pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 355.25 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).