4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate

C10H9F10NO3 — CID 91726859

IUPAC4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCCCCOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F10NO3/c11-7(12,9(15,16)17)5(22)21-3-1-2-4-24-6(23)8(13,14)10(18,19)20/h1-4H2,(H,21,22)
InChIKeyTVCYOXVAPUPPHN-UHFFFAOYSA-N
MW381.17 g/mol
LogP2.82
Rot. Bonds7

About 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate

4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91726859) has the molecular formula C10H9F10NO3 and a molecular weight of 381.17 g/mol. Its IUPAC name is 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91726859
Molecular FormulaC10H9F10NO3
Molecular Weight381.17 g/mol
Exact Mass381.04
IUPAC Name4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(NCCCCOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F10NO3/c11-7(12,9(15,16)17)5(22)21-3-1-2-4-24-6(23)8(13,14)10(18,19)20/h1-4H2,(H,21,22)
InChIKeyTVCYOXVAPUPPHN-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate (CID 91726859) is 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate is O=C(NCCCCOC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is TVCYOXVAPUPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F10NO3/c11-7(12,9(15,16)17)5(22)21-3-1-2-4-24-6(23)8(13,14)10(18,19)20/h1-4H2,(H,21,22).
What are the key properties of 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate?
4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 381.17 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,3-pentafluoropropanoylamino)butyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91726859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).