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

C16H18F3N5O3 — CID 145342941

IUPAC3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H18F3N5O3/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/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23)
InChIKeyRGSVJTIZDJBVSY-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.10
Rot. Bonds8

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

3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 145342941) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID145342941
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H18F3N5O3/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/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23)
InChIKeyRGSVJTIZDJBVSY-UHFFFAOYSA-N
XLogP3.10
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 145342941) is 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is CCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is RGSVJTIZDJBVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3/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/h5-8H,3-4,9H2,1-2H3,(H,25,26)(H,20,21,22,23).
What are the key properties of 3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-(diethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 385.35 g/mol, XLogP of 3.10, 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 is sourced from PubChem (CID 145342941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).