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

C10H12F7NO3 — CID 91737613

IUPACpropyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO3/c1-3-4-21-6(19)5-18(2)7(20)8(11,12)9(13,14)10(15,16)17/h3-5H2,1-2H3
InChIKeyJAGXIGPBGDVLTE-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.23
Rot. Bonds6

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

propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737613) has the molecular formula C10H12F7NO3 and a molecular weight of 327.20 g/mol. Its IUPAC name is propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namepropyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737613
Molecular FormulaC10H12F7NO3
Molecular Weight327.20 g/mol
Exact Mass327.07
IUPAC Namepropyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO3/c1-3-4-21-6(19)5-18(2)7(20)8(11,12)9(13,14)10(15,16)17/h3-5H2,1-2H3
InChIKeyJAGXIGPBGDVLTE-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737613) is propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is JAGXIGPBGDVLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F7NO3/c1-3-4-21-6(19)5-18(2)7(20)8(11,12)9(13,14)10(15,16)17/h3-5H2,1-2H3.
What are the key properties of propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 327.20 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).