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

C17H17F6N5O3 — CID 129285916

IUPAC4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C17H17F6N5O3/c1-3-28(4-2)14-25-13(24-10-7-5-9(6-8-10)11(29)30)26-15(27-14)31-12(16(18,19)20)17(21,22)23/h5-8,12H,3-4H2,1-2H3,(H,29,30)(H,24,25,26,27)
InChIKeyQYEDPNIKFDMQHZ-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.03
Rot. Bonds8

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

4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 129285916) has the molecular formula C17H17F6N5O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID129285916
Molecular FormulaC17H17F6N5O3
Molecular Weight453.34 g/mol
Exact Mass453.12
IUPAC Name4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C17H17F6N5O3/c1-3-28(4-2)14-25-13(24-10-7-5-9(6-8-10)11(29)30)26-15(27-14)31-12(16(18,19)20)17(21,22)23/h5-8,12H,3-4H2,1-2H3,(H,29,30)(H,24,25,26,27)
InChIKeyQYEDPNIKFDMQHZ-UHFFFAOYSA-N
XLogP4.03
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 129285916) is 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid is CCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is QYEDPNIKFDMQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O3/c1-3-28(4-2)14-25-13(24-10-7-5-9(6-8-10)11(29)30)26-15(27-14)31-12(16(18,19)20)17(21,22)23/h5-8,12H,3-4H2,1-2H3,(H,29,30)(H,24,25,26,27).
What are the key properties of 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 453.34 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 129285916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).