2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol

C15H14F9N5O — CID 166860252

IUPAC2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
SMILESC=C(Nc1nc(N[C@@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C15H14F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h6,9,30H,1,3-4H2,2H3,(H2,25,26,27,28,29)/t6-,9?/m0/s1
InChIKeyKLAYNJDMLSWZHM-AADKRJSRSA-N
MW451.29 g/mol
LogP4.19
Rot. Bonds5

About 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol

2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol (PubChem CID 166860252) has the molecular formula C15H14F9N5O and a molecular weight of 451.29 g/mol. Its IUPAC name is 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
PubChem CID166860252
Molecular FormulaC15H14F9N5O
Molecular Weight451.29 g/mol
Exact Mass451.11
IUPAC Name2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
SMILESC=C(Nc1nc(N[C@@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C15H14F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h6,9,30H,1,3-4H2,2H3,(H2,25,26,27,28,29)/t6-,9?/m0/s1
InChIKeyKLAYNJDMLSWZHM-AADKRJSRSA-N
XLogP4.19
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The IUPAC name of 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol (CID 166860252) is 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol is C=C(Nc1nc(N[C@@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F.
What is the InChIKey of 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
The InChIKey is KLAYNJDMLSWZHM-AADKRJSRSA-N. The full InChI is InChI=1S/C15H14F9N5O/c1-5(14(19,20)21)25-11-27-10(7-3-4-13(17,18)9(30)8(7)16)28-12(29-11)26-6(2)15(22,23)24/h6,9,30H,1,3-4H2,2H3,(H2,25,26,27,28,29)/t6-,9?/m0/s1.
What are the key properties of 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol?
2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol has a molecular weight of 451.29 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 166860252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).