1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine

C14H14F9N5 — CID 102033779

IUPAC1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine
SMILESCC(C)(C)n1ccc(C2(C(F)(F)F)N=C(C(F)(F)F)NC(C(F)(F)F)=N2)c1N
InChIInChI=1S/C14H14F9N5/c1-10(2,3)28-5-4-6(7(28)24)11(14(21,22)23)26-8(12(15,16)17)25-9(27-11)13(18,19)20/h4-5H,24H2,1-3H3,(H,25,26,27)
InChIKeyQPLVQRJUAUNFMT-UHFFFAOYSA-N
MW423.28 g/mol
LogP4.07
Rot. Bonds1

About 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine

1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine (PubChem CID 102033779) has the molecular formula C14H14F9N5 and a molecular weight of 423.28 g/mol. Its IUPAC name is 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine.

Molecular Properties

Compound Name1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine
PubChem CID102033779
Molecular FormulaC14H14F9N5
Molecular Weight423.28 g/mol
Exact Mass423.11
IUPAC Name1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine
SMILESCC(C)(C)n1ccc(C2(C(F)(F)F)N=C(C(F)(F)F)NC(C(F)(F)F)=N2)c1N
InChIInChI=1S/C14H14F9N5/c1-10(2,3)28-5-4-6(7(28)24)11(14(21,22)23)26-8(12(15,16)17)25-9(27-11)13(18,19)20/h4-5H,24H2,1-3H3,(H,25,26,27)
InChIKeyQPLVQRJUAUNFMT-UHFFFAOYSA-N
XLogP4.07
TPSA67.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine 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 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine?
The IUPAC name of 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine (CID 102033779) is 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine.
What is the SMILES notation for 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine?
The canonical SMILES for 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine is CC(C)(C)n1ccc(C2(C(F)(F)F)N=C(C(F)(F)F)NC(C(F)(F)F)=N2)c1N.
What is the InChIKey of 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine?
The InChIKey is QPLVQRJUAUNFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9N5/c1-10(2,3)28-5-4-6(7(28)24)11(14(21,22)23)26-8(12(15,16)17)25-9(27-11)13(18,19)20/h4-5H,24H2,1-3H3,(H,25,26,27).
What are the key properties of 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine?
1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine has a molecular weight of 423.28 g/mol, XLogP of 4.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2,4,6-tris(trifluoromethyl)-1H-1,3,5-triazin-4-yl]pyrrol-2-amine is sourced from PubChem (CID 102033779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).