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

C12H16F2N2 — CID 90162119

IUPAC9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
SMILESCC1c2nn(C(C)C)c(C(F)F)c2C2CC12
InChIInChI=1S/C12H16F2N2/c1-5(2)16-11(12(13)14)9-8-4-7(8)6(3)10(9)15-16/h5-8,12H,4H2,1-3H3
InChIKeySTLSEEVJUZIXBY-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.62
Rot. Bonds2

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

9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene (PubChem CID 90162119) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene.

Molecular Properties

Compound Name9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
PubChem CID90162119
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
SMILESCC1c2nn(C(C)C)c(C(F)F)c2C2CC12
InChIInChI=1S/C12H16F2N2/c1-5(2)16-11(12(13)14)9-8-4-7(8)6(3)10(9)15-16/h5-8,12H,4H2,1-3H3
InChIKeySTLSEEVJUZIXBY-UHFFFAOYSA-N
XLogP3.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The IUPAC name of 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene (CID 90162119) is 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene.
What is the SMILES notation for 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The canonical SMILES for 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene is CC1c2nn(C(C)C)c(C(F)F)c2C2CC12.
What is the InChIKey of 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The InChIKey is STLSEEVJUZIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-5(2)16-11(12(13)14)9-8-4-7(8)6(3)10(9)15-16/h5-8,12H,4H2,1-3H3.
What are the key properties of 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene?
9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene has a molecular weight of 226.27 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-5-methyl-8-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene is sourced from PubChem (CID 90162119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).