9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol

C12H16F2N2O — CID 90162071

About 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol

9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol (PubChem CID 90162071) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol.

Molecular Properties

• Compound Name: 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol
• PubChem CID: 90162071
• Molecular Formula: C12H16F2N2O
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.12
• IUPAC Name: 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol
• SMILES: CC(C)n1nc(C(C)(F)F)c2c1C(O)C1CC21
• InChI: InChI=1S/C12H16F2N2O/c1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h5-7,10,17H,4H2,1-3H3
• InChIKey: GZBSMUNWUGRJHT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.27
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?

The IUPAC name of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol (CID 90162071) is 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol.

What is the SMILES notation for 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?

The canonical SMILES for 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol is CC(C)n1nc(C(C)(F)F)c2c1C(O)C1CC21.

What is the InChIKey of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?

The InChIKey is GZBSMUNWUGRJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-5(2)16-9-8(6-4-7(6)10(9)17)11(15-16)12(3,13)14/h5-7,10,17H,4H2,1-3H3.

What are the key properties of 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol?

9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol has a molecular weight of 242.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,1-difluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-ol is sourced from PubChem (CID 90162071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).