(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol

C16H23F3N2O — CID 134231805

IUPAC(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol
SMILESCC1(C)C(O)CC[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C16H23F3N2O/c1-14(2)11-5-4-10-8-21(9-16(17,18)19)20-13(10)15(11,3)7-6-12(14)22/h8,11-12,22H,4-7,9H2,1-3H3/t11-,12?,15-/m0/s1
InChIKeyNNAMMIGREPXGQF-BQELKBSMSA-N
MW316.37 g/mol
LogP3.45
Rot. Bonds1

About (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol

(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol (PubChem CID 134231805) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol
PubChem CID134231805
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol
SMILESCC1(C)C(O)CC[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C16H23F3N2O/c1-14(2)11-5-4-10-8-21(9-16(17,18)19)20-13(10)15(11,3)7-6-12(14)22/h8,11-12,22H,4-7,9H2,1-3H3/t11-,12?,15-/m0/s1
InChIKeyNNAMMIGREPXGQF-BQELKBSMSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol (CID 134231805) is (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol.
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol is CC1(C)C(O)CC[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol?
The InChIKey is NNAMMIGREPXGQF-BQELKBSMSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-14(2)11-5-4-10-8-21(9-16(17,18)19)20-13(10)15(11,3)7-6-12(14)22/h8,11-12,22H,4-7,9H2,1-3H3/t11-,12?,15-/m0/s1.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol?
(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol has a molecular weight of 316.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol is sourced from PubChem (CID 134231805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).