2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C18H25F3N4O7 — CID 87550569

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(CO)(CO)CO.O=C(O)C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO3.C2HF3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-4(1-6,2-7)3-8;3-2(4,5)1(6)7/h7H,1-6H2;6-8H,1-3,5H2;(H,6,7)
InChIKeyIFLMFTCLIVRAOG-UHFFFAOYSA-N
MW466.41 g/mol
LogP-2.53
Rot. Bonds6

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87550569) has the molecular formula C18H25F3N4O7 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87550569
Molecular FormulaC18H25F3N4O7
Molecular Weight466.41 g/mol
Exact Mass466.17
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNC(CO)(CO)CO.O=C(O)C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO3.C2HF3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-4(1-6,2-7)3-8;3-2(4,5)1(6)7/h7H,1-6H2;6-8H,1-3,5H2;(H,6,7)
InChIKeyIFLMFTCLIVRAOG-UHFFFAOYSA-N
XLogP-2.53
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87550569) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NC(CO)(CO)CO.O=C(O)C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IFLMFTCLIVRAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H11NO3.C2HF3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-4(1-6,2-7)3-8;3-2(4,5)1(6)7/h7H,1-6H2;6-8H,1-3,5H2;(H,6,7).
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 466.41 g/mol, XLogP of -2.53, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87550569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).