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

C18H22F3N5O3 — CID 157249603

IUPAC3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)C(C)F)n1
InChIInChI=1S/C18H22F3N5O3/c1-4-26(5-2)16-23-15(22-13-8-6-7-12(9-13)14(27)28)24-17(25-16)29-10-18(20,21)11(3)19/h6-9,11H,4-5,10H2,1-3H3,(H,27,28)(H,22,23,24,25)
InChIKeyJZIMMTRJLDEMPR-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.53
Rot. Bonds10

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

3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 157249603) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID157249603
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)C(C)F)n1
InChIInChI=1S/C18H22F3N5O3/c1-4-26(5-2)16-23-15(22-13-8-6-7-12(9-13)14(27)28)24-17(25-16)29-10-18(20,21)11(3)19/h6-9,11H,4-5,10H2,1-3H3,(H,27,28)(H,22,23,24,25)
InChIKeyJZIMMTRJLDEMPR-UHFFFAOYSA-N
XLogP3.53
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.53
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-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 157249603) is 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is CCN(CC)c1nc(Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)C(C)F)n1.
What is the InChIKey of 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is JZIMMTRJLDEMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-4-26(5-2)16-23-15(22-13-8-6-7-12(9-13)14(27)28)24-17(25-16)29-10-18(20,21)11(3)19/h6-9,11H,4-5,10H2,1-3H3,(H,27,28)(H,22,23,24,25).
What are the key properties of 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 413.40 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 157249603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).