2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate

C8H12F5NO2 — CID 59204055

IUPAC2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2/c1-14(2)4-3-6(15)16-5-7(9,10)8(11,12)13/h3-5H2,1-2H3
InChIKeyGJLYFBJULZMMIN-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.68
Rot. Bonds5

About 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate

2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate (PubChem CID 59204055) has the molecular formula C8H12F5NO2 and a molecular weight of 249.18 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate
PubChem CID59204055
Molecular FormulaC8H12F5NO2
Molecular Weight249.18 g/mol
Exact Mass249.08
IUPAC Name2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H12F5NO2/c1-14(2)4-3-6(15)16-5-7(9,10)8(11,12)13/h3-5H2,1-2H3
InChIKeyGJLYFBJULZMMIN-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.68
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 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate (CID 59204055) is 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate is CN(C)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate?
The InChIKey is GJLYFBJULZMMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO2/c1-14(2)4-3-6(15)16-5-7(9,10)8(11,12)13/h3-5H2,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate?
2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate has a molecular weight of 249.18 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 59204055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).