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

C17H19F4N5O3 — CID 129304811

IUPAC4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C17H19F4N5O3/c1-3-26(4-2)15-23-14(22-11-7-5-10(6-8-11)12(27)28)24-16(25-15)29-9-17(20,21)13(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,27,28)(H,22,23,24,25)
InChIKeyIDRKVWTUYDKLAU-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.44
Rot. Bonds10

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

4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 129304811) has the molecular formula C17H19F4N5O3 and a molecular weight of 417.36 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID129304811
Molecular FormulaC17H19F4N5O3
Molecular Weight417.36 g/mol
Exact Mass417.14
IUPAC Name4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)C(F)F)n1
InChIInChI=1S/C17H19F4N5O3/c1-3-26(4-2)15-23-14(22-11-7-5-10(6-8-11)12(27)28)24-16(25-15)29-9-17(20,21)13(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,27,28)(H,22,23,24,25)
InChIKeyIDRKVWTUYDKLAU-UHFFFAOYSA-N
XLogP3.44
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 129304811) is 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is CCN(CC)c1nc(Nc2ccc(C(=O)O)cc2)nc(OCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is IDRKVWTUYDKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O3/c1-3-26(4-2)15-23-14(22-11-7-5-10(6-8-11)12(27)28)24-16(25-15)29-9-17(20,21)13(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,27,28)(H,22,23,24,25).
What are the key properties of 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 417.36 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)-6-(2,2,3,3-tetrafluoropropoxy)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 129304811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).