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

C17H21F4N5O3 — CID 145342940

IUPAC3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane
SMILESCCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1.CF
InChIInChI=1S/C16H18F3N5O3.CH3F/c1-3-24(4-2)14-21-13(22-15(23-14)27-9-16(17,18)19)20-11-7-5-6-10(8-11)12(25)26;1-2/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23);1H3
InChIKeyLVZZOKDOQDIPPU-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.69
Rot. Bonds8

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

3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane (PubChem CID 145342940) has the molecular formula C17H21F4N5O3 and a molecular weight of 419.38 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane.

Molecular Properties

Compound Name3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane
PubChem CID145342940
Molecular FormulaC17H21F4N5O3
Molecular Weight419.38 g/mol
Exact Mass419.16
IUPAC Name3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane
SMILESCCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1.CF
InChIInChI=1S/C16H18F3N5O3.CH3F/c1-3-24(4-2)14-21-13(22-15(23-14)27-9-16(17,18)19)20-11-7-5-6-10(8-11)12(25)26;1-2/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23);1H3
InChIKeyLVZZOKDOQDIPPU-UHFFFAOYSA-N
XLogP3.69
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane?
The IUPAC name of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane (CID 145342940) is 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane.
What is the SMILES notation for 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane?
The canonical SMILES for 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane is CCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1.CF.
What is the InChIKey of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane?
The InChIKey is LVZZOKDOQDIPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3.CH3F/c1-3-24(4-2)14-21-13(22-15(23-14)27-9-16(17,18)19)20-11-7-5-6-10(8-11)12(25)26;1-2/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23);1H3.
What are the key properties of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane?
3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane has a molecular weight of 419.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid;fluoromethane is sourced from PubChem (CID 145342940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).