[3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate

C7H8F6N2O4 — CID 139808328

IUPAC[3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate
SMILESNCC(O)C(NC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F6N2O4/c8-6(9,10)4(17)15-3(2(16)1-14)19-5(18)7(11,12)13/h2-3,16H,1,14H2,(H,15,17)
InChIKeyAWZCMYCMEXDTQW-UHFFFAOYSA-N
MW298.14 g/mol
LogP-0.58
Rot. Bonds4

About [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate

[3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate (PubChem CID 139808328) has the molecular formula C7H8F6N2O4 and a molecular weight of 298.14 g/mol. Its IUPAC name is [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate
PubChem CID139808328
Molecular FormulaC7H8F6N2O4
Molecular Weight298.14 g/mol
Exact Mass298.04
IUPAC Name[3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate
SMILESNCC(O)C(NC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F6N2O4/c8-6(9,10)4(17)15-3(2(16)1-14)19-5(18)7(11,12)13/h2-3,16H,1,14H2,(H,15,17)
InChIKeyAWZCMYCMEXDTQW-UHFFFAOYSA-N
XLogP-0.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate (CID 139808328) is [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate is NCC(O)C(NC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate?
The InChIKey is AWZCMYCMEXDTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6N2O4/c8-6(9,10)4(17)15-3(2(16)1-14)19-5(18)7(11,12)13/h2-3,16H,1,14H2,(H,15,17).
What are the key properties of [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate?
[3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate has a molecular weight of 298.14 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]propyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139808328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).