9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C12H15F3N2 — CID 90162046

IUPAC9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)F)c2c1C(C)(F)C1CC21
InChIInChI=1S/C12H15F3N2/c1-5(2)17-10-8(9(16-17)11(13)14)6-4-7(6)12(10,3)15/h5-7,11H,4H2,1-3H3
InChIKeyFXNGNNHLEYOIJM-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.70
Rot. Bonds2

About 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 90162046) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID90162046
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)F)c2c1C(C)(F)C1CC21
InChIInChI=1S/C12H15F3N2/c1-5(2)17-10-8(9(16-17)11(13)14)6-4-7(6)12(10,3)15/h5-7,11H,4H2,1-3H3
InChIKeyFXNGNNHLEYOIJM-UHFFFAOYSA-N
XLogP3.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 90162046) is 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)n1nc(C(F)F)c2c1C(C)(F)C1CC21.
What is the InChIKey of 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is FXNGNNHLEYOIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-5(2)17-10-8(9(16-17)11(13)14)6-4-7(6)12(10,3)15/h5-7,11H,4H2,1-3H3.
What are the key properties of 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 244.26 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-5-fluoro-5-methyl-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 90162046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).