4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

C22H31F3N6O3 — CID 67074101

IUPAC4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESNCCCCCCCCCCNc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C22H31F3N6O3/c23-22(24,25)15-34-21-30-19(27-14-8-6-4-2-1-3-5-7-13-26)29-20(31-21)28-17-11-9-16(10-12-17)18(32)33/h9-12H,1-8,13-15,26H2,(H,32,33)(H2,27,28,29,30,31)
InChIKeyAXEWADICQKSALB-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.75
Rot. Bonds16

About 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67074101) has the molecular formula C22H31F3N6O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID67074101
Molecular FormulaC22H31F3N6O3
Molecular Weight484.52 g/mol
Exact Mass484.24
IUPAC Name4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESNCCCCCCCCCCNc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C22H31F3N6O3/c23-22(24,25)15-34-21-30-19(27-14-8-6-4-2-1-3-5-7-13-26)29-20(31-21)28-17-11-9-16(10-12-17)18(32)33/h9-12H,1-8,13-15,26H2,(H,32,33)(H2,27,28,29,30,31)
InChIKeyAXEWADICQKSALB-UHFFFAOYSA-N
XLogP4.75
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.75
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-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67074101) is 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is NCCCCCCCCCCNc1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is AXEWADICQKSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6O3/c23-22(24,25)15-34-21-30-19(27-14-8-6-4-2-1-3-5-7-13-26)29-20(31-21)28-17-11-9-16(10-12-17)18(32)33/h9-12H,1-8,13-15,26H2,(H,32,33)(H2,27,28,29,30,31).
What are the key properties of 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 484.52 g/mol, XLogP of 4.75, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(10-aminodecylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67074101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).