4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine

C15H16F9N7 — CID 122440827

IUPAC4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCC[C@H](N(c1nc(N)nc(-n2ccc(C(F)(F)F)n2)n1)[C@@H](CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F9N7/c1-3-8(14(19,20)21)31(9(4-2)15(22,23)24)12-27-10(25)26-11(28-12)30-6-5-7(29-30)13(16,17)18/h5-6,8-9H,3-4H2,1-2H3,(H2,25,26,27,28)/t8-,9-/m0/s1
InChIKeyBKAXCMDCPKBRFA-IUCAKERBSA-N
MW465.32 g/mol
LogP4.15
Rot. Bonds6

About 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine

4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 122440827) has the molecular formula C15H16F9N7 and a molecular weight of 465.32 g/mol. Its IUPAC name is 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID122440827
Molecular FormulaC15H16F9N7
Molecular Weight465.32 g/mol
Exact Mass465.13
IUPAC Name4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCC[C@H](N(c1nc(N)nc(-n2ccc(C(F)(F)F)n2)n1)[C@@H](CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F9N7/c1-3-8(14(19,20)21)31(9(4-2)15(22,23)24)12-27-10(25)26-11(28-12)30-6-5-7(29-30)13(16,17)18/h5-6,8-9H,3-4H2,1-2H3,(H2,25,26,27,28)/t8-,9-/m0/s1
InChIKeyBKAXCMDCPKBRFA-IUCAKERBSA-N
XLogP4.15
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine (CID 122440827) is 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine is CC[C@H](N(c1nc(N)nc(-n2ccc(C(F)(F)F)n2)n1)[C@@H](CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BKAXCMDCPKBRFA-IUCAKERBSA-N. The full InChI is InChI=1S/C15H16F9N7/c1-3-8(14(19,20)21)31(9(4-2)15(22,23)24)12-27-10(25)26-11(28-12)30-6-5-7(29-30)13(16,17)18/h5-6,8-9H,3-4H2,1-2H3,(H2,25,26,27,28)/t8-,9-/m0/s1.
What are the key properties of 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 465.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 122440827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).