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

C12H15F3N2 — CID 90162082

IUPAC5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(F)c1nn(C(C)C)c2c1C1CC1C2(F)F
InChIInChI=1S/C12H15F3N2/c1-5(2)17-11-9(10(16-17)6(3)13)7-4-8(7)12(11,14)15/h5-8H,4H2,1-3H3
InChIKeyQAHSLBNWUYOYET-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.70
Rot. Bonds2

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

5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 90162082) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID90162082
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(F)c1nn(C(C)C)c2c1C1CC1C2(F)F
InChIInChI=1S/C12H15F3N2/c1-5(2)17-11-9(10(16-17)6(3)13)7-4-8(7)12(11,14)15/h5-8H,4H2,1-3H3
InChIKeyQAHSLBNWUYOYET-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 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 90162082) is 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(F)c1nn(C(C)C)c2c1C1CC1C2(F)F.
What is the InChIKey of 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is QAHSLBNWUYOYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-5(2)17-11-9(10(16-17)6(3)13)7-4-8(7)12(11,14)15/h5-8H,4H2,1-3H3.
What are the key properties of 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
5,5-difluoro-9-(1-fluoroethyl)-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 5,5-difluoro-9-(1-fluoroethyl)-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 90162082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).