[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol

C15H20F5NO2 — CID 146614979

IUPAC[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC[C@@H](Nc1cc(F)c(C(O)OC(C)(C)C)c(F)c1)C(F)(F)F
InChIInChI=1S/C15H20F5NO2/c1-5-11(15(18,19)20)21-8-6-9(16)12(10(17)7-8)13(22)23-14(2,3)4/h6-7,11,13,21-22H,5H2,1-4H3/t11-,13?/m1/s1
InChIKeyQVTJIQLUELIHRS-JTDNENJMSA-N
MW341.32 g/mol
LogP4.52
Rot. Bonds5

About [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol

[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 146614979) has the molecular formula C15H20F5NO2 and a molecular weight of 341.32 g/mol. Its IUPAC name is [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID146614979
Molecular FormulaC15H20F5NO2
Molecular Weight341.32 g/mol
Exact Mass341.14
IUPAC Name[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC[C@@H](Nc1cc(F)c(C(O)OC(C)(C)C)c(F)c1)C(F)(F)F
InChIInChI=1S/C15H20F5NO2/c1-5-11(15(18,19)20)21-8-6-9(16)12(10(17)7-8)13(22)23-14(2,3)4/h6-7,11,13,21-22H,5H2,1-4H3/t11-,13?/m1/s1
InChIKeyQVTJIQLUELIHRS-JTDNENJMSA-N
XLogP4.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol (CID 146614979) is [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol is CC[C@@H](Nc1cc(F)c(C(O)OC(C)(C)C)c(F)c1)C(F)(F)F.
What is the InChIKey of [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is QVTJIQLUELIHRS-JTDNENJMSA-N. The full InChI is InChI=1S/C15H20F5NO2/c1-5-11(15(18,19)20)21-8-6-9(16)12(10(17)7-8)13(22)23-14(2,3)4/h6-7,11,13,21-22H,5H2,1-4H3/t11-,13?/m1/s1.
What are the key properties of [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol?
[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 341.32 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]phenyl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 146614979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).