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

C18H23F3N6O3 — CID 67284209

IUPAC3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESNCCCCCCNc1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C18H23F3N6O3/c19-18(20,21)11-30-17-26-15(23-9-4-2-1-3-8-22)25-16(27-17)24-13-7-5-6-12(10-13)14(28)29/h5-7,10H,1-4,8-9,11,22H2,(H,28,29)(H2,23,24,25,26,27)
InChIKeyRKEYLAJRFYHSIZ-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.19
Rot. Bonds12

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

3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 67284209) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID67284209
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESNCCCCCCNc1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C18H23F3N6O3/c19-18(20,21)11-30-17-26-15(23-9-4-2-1-3-8-22)25-16(27-17)24-13-7-5-6-12(10-13)14(28)29/h5-7,10H,1-4,8-9,11,22H2,(H,28,29)(H2,23,24,25,26,27)
InChIKeyRKEYLAJRFYHSIZ-UHFFFAOYSA-N
XLogP3.19
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.19
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 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 67284209) is 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is NCCCCCCNc1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is RKEYLAJRFYHSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3/c19-18(20,21)11-30-17-26-15(23-9-4-2-1-3-8-22)25-16(27-17)24-13-7-5-6-12(10-13)14(28)29/h5-7,10H,1-4,8-9,11,22H2,(H,28,29)(H2,23,24,25,26,27).
What are the key properties of 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 428.42 g/mol, XLogP of 3.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-aminohexylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 67284209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).