propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C9H12F5NO3 — CID 91735322

IUPACpropyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-2-5-18-6(16)3-4-15-7(17)8(10,11)9(12,13)14/h2-5H2,1H3,(H,15,17)
InChIKeyZAVDUJUNBMRPLS-UHFFFAOYSA-N
MW277.19 g/mol
LogP1.64
Rot. Bonds6

About propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735322) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735322
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Namepropyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-2-5-18-6(16)3-4-15-7(17)8(10,11)9(12,13)14/h2-5H2,1H3,(H,15,17)
InChIKeyZAVDUJUNBMRPLS-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
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 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735322) is propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is ZAVDUJUNBMRPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO3/c1-2-5-18-6(16)3-4-15-7(17)8(10,11)9(12,13)14/h2-5H2,1H3,(H,15,17).
What are the key properties of propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 277.19 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).