(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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

C15H14F9N5O — CID 167319578

IUPAC(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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
SMILESC[C@H]1Cn2c(nnc2C(C)(C(F)(F)F)C(F)(F)F)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H14F9N5O/c1-6-5-28-8(7-4-25-10(29(6)7)12(3,30)15(22,23)24)26-27-9(28)11(2,13(16,17)18)14(19,20)21/h4,6,30H,5H2,1-3H3/t6-,12+/m0/s1
InChIKeyCWTLTTRLNAGRRG-PWCHPLFNSA-N
MW451.29 g/mol
LogP3.87
Rot. Bonds2

About (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-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 167319578) has the molecular formula C15H14F9N5O and a molecular weight of 451.29 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-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 CID167319578
Molecular FormulaC15H14F9N5O
Molecular Weight451.29 g/mol
Exact Mass451.11
IUPAC Name(2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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
SMILESC[C@H]1Cn2c(nnc2C(C)(C(F)(F)F)C(F)(F)F)-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H14F9N5O/c1-6-5-28-8(7-4-25-10(29(6)7)12(3,30)15(22,23)24)26-27-9(28)11(2,13(16,17)18)14(19,20)21/h4,6,30H,5H2,1-3H3/t6-,12+/m0/s1
InChIKeyCWTLTTRLNAGRRG-PWCHPLFNSA-N
XLogP3.87
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-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-methylpropan-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 167319578) is (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-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-methylpropan-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 C[C@H]1Cn2c(nnc2C(C)(C(F)(F)F)C(F)(F)F)-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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 CWTLTTRLNAGRRG-PWCHPLFNSA-N. The full InChI is InChI=1S/C15H14F9N5O/c1-6-5-28-8(7-4-25-10(29(6)7)12(3,30)15(22,23)24)26-27-9(28)11(2,13(16,17)18)14(19,20)21/h4,6,30H,5H2,1-3H3/t6-,12+/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-[(8S)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-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-methylpropan-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 451.29 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylpropan-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 167319578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).