4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C20H27F3N6O3 — CID 67074293

IUPAC4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESNCCCCCCCCNc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C20H27F3N6O3/c21-20(22,23)13-32-19-28-17(25-12-6-4-2-1-3-5-11-24)27-18(29-19)26-15-9-7-14(8-10-15)16(30)31/h7-10H,1-6,11-13,24H2,(H,30,31)(H2,25,26,27,28,29)
InChIKeyGRZKESJIOVLGHJ-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.97
Rot. Bonds14

About 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67074293) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID67074293
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESNCCCCCCCCNc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C20H27F3N6O3/c21-20(22,23)13-32-19-28-17(25-12-6-4-2-1-3-5-11-24)27-18(29-19)26-15-9-7-14(8-10-15)16(30)31/h7-10H,1-6,11-13,24H2,(H,30,31)(H2,25,26,27,28,29)
InChIKeyGRZKESJIOVLGHJ-UHFFFAOYSA-N
XLogP3.97
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67074293) is 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is NCCCCCCCCNc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is GRZKESJIOVLGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O3/c21-20(22,23)13-32-19-28-17(25-12-6-4-2-1-3-5-11-24)27-18(29-19)26-15-9-7-14(8-10-15)16(30)31/h7-10H,1-6,11-13,24H2,(H,30,31)(H2,25,26,27,28,29).
What are the key properties of 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 456.47 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(8-aminooctylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67074293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).