3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate

C10H10F6N2O6 — CID 58991918

IUPAC3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate
SMILESO=C(CCNC(=O)C(F)(F)F)OOC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C10H10F6N2O6/c11-9(12,13)7(21)17-3-1-5(19)23-24-6(20)2-4-18-8(22)10(14,15)16/h1-4H2,(H,17,21)(H,18,22)
InChIKeyLCPNWVDKJUHTCF-UHFFFAOYSA-N
MW368.19 g/mol
LogP0.12
Rot. Bonds6

About 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate

3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate (PubChem CID 58991918) has the molecular formula C10H10F6N2O6 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate
PubChem CID58991918
Molecular FormulaC10H10F6N2O6
Molecular Weight368.19 g/mol
Exact Mass368.04
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate
SMILESO=C(CCNC(=O)C(F)(F)F)OOC(=O)CCNC(=O)C(F)(F)F
InChIInChI=1S/C10H10F6N2O6/c11-9(12,13)7(21)17-3-1-5(19)23-24-6(20)2-4-18-8(22)10(14,15)16/h1-4H2,(H,17,21)(H,18,22)
InChIKeyLCPNWVDKJUHTCF-UHFFFAOYSA-N
XLogP0.12
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-Carboxyethylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]propanoic acid
CID 3803566
beta-Alanyl-beta-alanine, n-pentafluoropropionyl-, ethyl ester
CID 91709616
beta-Alanyl-beta-alanine, n-pentafluoropropionyl-, propyl ester
CID 91714248
3-[2-[(2-Carboxylato-2,2-difluoroacetyl)amino]ethylamino]-2,2-difluoro-3-oxopropanoate
CID 58616385
3-[Bis[2-[(trifluoroacetyl)amino]ethyl]amino]propanoic acid
CID 89037047
3-[(2,2,2-Trifluoroacetyl)amino]propanoate
CID 140799745
3-[3-(Trifluoroacetamido)propanamido]propanoic acid
CID 84361881
Methyl 3-(2,2,3,3-tetrafluoropropanoylamino)propanoate
CID 103732490
Methyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
CID 108092944
3-[[3-Oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoic acid
CID 120515207
Dexpanthenol Impurity 19
CID 138991823

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate (CID 58991918) is 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate is O=C(CCNC(=O)C(F)(F)F)OOC(=O)CCNC(=O)C(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate?
The InChIKey is LCPNWVDKJUHTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6N2O6/c11-9(12,13)7(21)17-3-1-5(19)23-24-6(20)2-4-18-8(22)10(14,15)16/h1-4H2,(H,17,21)(H,18,22).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate?
3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate has a molecular weight of 368.19 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroacetyl)amino]propanoyl 3-[(2,2,2-trifluoroacetyl)amino]propaneperoxoate is sourced from PubChem (CID 58991918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).