2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate

C11H8F11NO5 — CID 91721211

IUPAC2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
SMILESCC(OC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F11NO5/c1-3(28-7(26)10(17,18)19)4(23-6(25)9(14,15)16)5(24)27-2-8(12,13)11(20,21)22/h3-4H,2H2,1H3,(H,23,25)
InChIKeyMCRBGONFYZRMGW-UHFFFAOYSA-N
MW443.17 g/mol
LogP2.27
Rot. Bonds6

About 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate

2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate (PubChem CID 91721211) has the molecular formula C11H8F11NO5 and a molecular weight of 443.17 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
PubChem CID91721211
Molecular FormulaC11H8F11NO5
Molecular Weight443.17 g/mol
Exact Mass443.02
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
SMILESCC(OC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F11NO5/c1-3(28-7(26)10(17,18)19)4(23-6(25)9(14,15)16)5(24)27-2-8(12,13)11(20,21)22/h3-4H,2H2,1H3,(H,23,25)
InChIKeyMCRBGONFYZRMGW-UHFFFAOYSA-N
XLogP2.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate (CID 91721211) is 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate is CC(OC(=O)C(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
The InChIKey is MCRBGONFYZRMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F11NO5/c1-3(28-7(26)10(17,18)19)4(23-6(25)9(14,15)16)5(24)27-2-8(12,13)11(20,21)22/h3-4H,2H2,1H3,(H,23,25).
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate?
2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate has a molecular weight of 443.17 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate is sourced from PubChem (CID 91721211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).