2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol

C14H17F6N5O2 — CID 162611883

IUPAC2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol
SMILESCONc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(C)(O)C(F)(F)CC2)n1
InChIInChI=1S/C14H17F6N5O2/c1-6(14(18,19)20)21-10-22-9(23-11(24-10)25-27-3)7-4-5-13(16,17)12(2,26)8(7)15/h6,26H,4-5H2,1-3H3,(H2,21,22,23,24,25)/t6-,12?/m1/s1
InChIKeyUHAJNUNNEJIECJ-ZJGHLTBISA-N
MW401.31 g/mol
LogP3.07
Rot. Bonds5

About 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol

2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol (PubChem CID 162611883) has the molecular formula C14H17F6N5O2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol
PubChem CID162611883
Molecular FormulaC14H17F6N5O2
Molecular Weight401.31 g/mol
Exact Mass401.13
IUPAC Name2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol
SMILESCONc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(C)(O)C(F)(F)CC2)n1
InChIInChI=1S/C14H17F6N5O2/c1-6(14(18,19)20)21-10-22-9(23-11(24-10)25-27-3)7-4-5-13(16,17)12(2,26)8(7)15/h6,26H,4-5H2,1-3H3,(H2,21,22,23,24,25)/t6-,12?/m1/s1
InChIKeyUHAJNUNNEJIECJ-ZJGHLTBISA-N
XLogP3.07
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-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-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol?
The IUPAC name of 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol (CID 162611883) is 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol.
What is the SMILES notation for 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol?
The canonical SMILES for 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol is CONc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(C)(O)C(F)(F)CC2)n1.
What is the InChIKey of 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol?
The InChIKey is UHAJNUNNEJIECJ-ZJGHLTBISA-N. The full InChI is InChI=1S/C14H17F6N5O2/c1-6(14(18,19)20)21-10-22-9(23-11(24-10)25-27-3)7-4-5-13(16,17)12(2,26)8(7)15/h6,26H,4-5H2,1-3H3,(H2,21,22,23,24,25)/t6-,12?/m1/s1.
What are the key properties of 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol?
2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol has a molecular weight of 401.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 162611883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).