(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane

C25H33F7N4 — CID 167645968

About (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane

(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane (PubChem CID 167645968) has the molecular formula C25H33F7N4 and a molecular weight of 522.55 g/mol. Its IUPAC name is (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane.

Molecular Properties

• Compound Name: (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane
• PubChem CID: 167645968
• Molecular Formula: C25H33F7N4
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane
• SMILES: C.CC(C)n1nc(C(C)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.CC(F)c1nn(C(C)C)c2c1[C@H]1C[C@H]1C2(F)F
• InChI: InChI=1S/C12H14F4N2.C12H15F3N2.CH4/c1-5(2)18-10-8(9(17-18)11(3,13)14)6-4-7(6)12(10,15)16;1-5(2)17-11-9(10(16-17)6(3)13)7-4-8(7)12(11,14)15;/h5-7H,4H2,1-3H3;5-8H,4H2,1-3H3;1H4/t6-,7+;6?,7-,8+;/m00./s1
• InChIKey: PWJCVGXTAQDEJI-HMWAVAPJSA-N
• XLogP: 8.12
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane?

The IUPAC name of (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane (CID 167645968) is (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane.

What is the SMILES notation for (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane?

The canonical SMILES for (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane is C.CC(C)n1nc(C(C)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.CC(F)c1nn(C(C)C)c2c1[C@H]1C[C@H]1C2(F)F.

What is the InChIKey of (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane?

The InChIKey is PWJCVGXTAQDEJI-HMWAVAPJSA-N. The full InChI is InChI=1S/C12H14F4N2.C12H15F3N2.CH4/c1-5(2)18-10-8(9(17-18)11(3,13)14)6-4-7(6)12(10,15)16;1-5(2)17-11-9(10(16-17)6(3)13)7-4-8(7)12(11,14)15;/h5-7H,4H2,1-3H3;5-8H,4H2,1-3H3;1H4/t6-,7+;6?,7-,8+;/m00./s1.

What are the key properties of (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane?

(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane has a molecular weight of 522.55 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;(2S,4R)-5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;methane is sourced from PubChem (CID 167645968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).