2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

C24H24F3N3O5S — CID 87484413

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESNC(CO)(CO)CO.O=C(CF)C(F)(F)C(=O)c1cccs1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H5F3O2S.C4H11NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-6(12)8(10,11)7(13)5-2-1-3-14-5;5-4(1-6,2-7)3-8/h1-8H;1-3H,4H2;6-8H,1-3,5H2
InChIKeyPLNSKYAGEPPBOV-UHFFFAOYSA-N
MW523.53 g/mol
LogP2.55
Rot. Bonds7

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 87484413) has the molecular formula C24H24F3N3O5S and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
PubChem CID87484413
Molecular FormulaC24H24F3N3O5S
Molecular Weight523.53 g/mol
Exact Mass523.14
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESNC(CO)(CO)CO.O=C(CF)C(F)(F)C(=O)c1cccs1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H5F3O2S.C4H11NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-6(12)8(10,11)7(13)5-2-1-3-14-5;5-4(1-6,2-7)3-8/h1-8H;1-3H,4H2;6-8H,1-3,5H2
InChIKeyPLNSKYAGEPPBOV-UHFFFAOYSA-N
XLogP2.55
TPSA146.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (CID 87484413) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is NC(CO)(CO)CO.O=C(CF)C(F)(F)C(=O)c1cccs1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is PLNSKYAGEPPBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C8H5F3O2S.C4H11NO3/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-4-6(12)8(10,11)7(13)5-2-1-3-14-5;5-4(1-6,2-7)3-8/h1-8H;1-3H,4H2;6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 523.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;1,10-phenanthroline;2,2,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 87484413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).