(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C17H18F3N3O — CID 57386446

IUPAC(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C17H18F3N3O/c1-15(2)12-5-4-10-8-23(9-17(18,19)20)22-13(10)16(12,3)6-11(7-21)14(15)24/h6,8,12H,4-5,9H2,1-3H3/t12-,16-/m0/s1
InChIKeyOTFTZNDCQSYHEY-LRDDRELGSA-N
MW337.35 g/mol
LogP3.32
Rot. Bonds1

About (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 57386446) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID57386446
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C17H18F3N3O/c1-15(2)12-5-4-10-8-23(9-17(18,19)20)22-13(10)16(12,3)6-11(7-21)14(15)24/h6,8,12H,4-5,9H2,1-3H3/t12-,16-/m0/s1
InChIKeyOTFTZNDCQSYHEY-LRDDRELGSA-N
XLogP3.32
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 57386446) is (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is OTFTZNDCQSYHEY-LRDDRELGSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-15(2)12-5-4-10-8-23(9-17(18,19)20)22-13(10)16(12,3)6-11(7-21)14(15)24/h6,8,12H,4-5,9H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 337.35 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-7-oxo-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57386446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).