(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol

C15H14F9N5O2 — CID 167319595

IUPAC(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
SMILESCOC(c1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F9N5O2/c1-6-5-28-8(7-4-25-9(29(6)7)11(2,30)13(16,17)18)26-27-10(28)12(31-3,14(19,20)21)15(22,23)24/h4,6,30H,5H2,1-3H3/t6-,11+/m0/s1
InChIKeyVALJEOHHWXSORZ-UPONEAKYSA-N
MW467.29 g/mol
LogP3.45
Rot. Bonds3

About (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol

(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol (PubChem CID 167319595) has the molecular formula C15H14F9N5O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
PubChem CID167319595
Molecular FormulaC15H14F9N5O2
Molecular Weight467.29 g/mol
Exact Mass467.10
IUPAC Name(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol
SMILESCOC(c1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F9N5O2/c1-6-5-28-8(7-4-25-9(29(6)7)11(2,30)13(16,17)18)26-27-10(28)12(31-3,14(19,20)21)15(22,23)24/h4,6,30H,5H2,1-3H3/t6-,11+/m0/s1
InChIKeyVALJEOHHWXSORZ-UPONEAKYSA-N
XLogP3.45
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol (CID 167319595) is (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol is COC(c1nnc2n1C[C@H](C)n1c-2cnc1[C@@](C)(O)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
The InChIKey is VALJEOHHWXSORZ-UPONEAKYSA-N. The full InChI is InChI=1S/C15H14F9N5O2/c1-6-5-28-8(7-4-25-9(29(6)7)11(2,30)13(16,17)18)26-27-10(28)12(31-3,14(19,20)21)15(22,23)24/h4,6,30H,5H2,1-3H3/t6-,11+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol?
(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol has a molecular weight of 467.29 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-8-methyl-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]propan-2-ol is sourced from PubChem (CID 167319595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).