2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

C16H17F6N5O2 — CID 5171027

IUPAC2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCC(C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H17F6N5O2/c1-3-9(2)23-12-25-13(27-14(26-12)28-8-15(17,18)19)24-10-4-6-11(7-5-10)29-16(20,21)22/h4-7,9H,3,8H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLJXXHABBIKZHFO-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.67
Rot. Bonds8

About 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine

2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 5171027) has the molecular formula C16H17F6N5O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID5171027
Molecular FormulaC16H17F6N5O2
Molecular Weight425.33 g/mol
Exact Mass425.13
IUPAC Name2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCC(C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C16H17F6N5O2/c1-3-9(2)23-12-25-13(27-14(26-12)28-8-15(17,18)19)24-10-4-6-11(7-5-10)29-16(20,21)22/h4-7,9H,3,8H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLJXXHABBIKZHFO-UHFFFAOYSA-N
XLogP4.67
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 5171027) is 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is CCC(C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LJXXHABBIKZHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N5O2/c1-3-9(2)23-12-25-13(27-14(26-12)28-8-15(17,18)19)24-10-4-6-11(7-5-10)29-16(20,21)22/h4-7,9H,3,8H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 425.33 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-6-(2,2,2-trifluoroethoxy)-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5171027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).