3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C11H11F5N2 — CID 71204349

IUPAC3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)(F)F)c2c1CC1C2C1(F)F
InChIInChI=1S/C11H11F5N2/c1-4(2)18-6-3-5-8(10(5,12)13)7(6)9(17-18)11(14,15)16/h4-5,8H,3H2,1-2H3
InChIKeyMDNXFAPJDBEMLL-UHFFFAOYSA-N
MW266.21 g/mol
LogP3.39
Rot. Bonds1

About 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 71204349) has the molecular formula C11H11F5N2 and a molecular weight of 266.21 g/mol. Its IUPAC name is 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID71204349
Molecular FormulaC11H11F5N2
Molecular Weight266.21 g/mol
Exact Mass266.08
IUPAC Name3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)(F)F)c2c1CC1C2C1(F)F
InChIInChI=1S/C11H11F5N2/c1-4(2)18-6-3-5-8(10(5,12)13)7(6)9(17-18)11(14,15)16/h4-5,8H,3H2,1-2H3
InChIKeyMDNXFAPJDBEMLL-UHFFFAOYSA-N
XLogP3.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 71204349) is 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)n1nc(C(F)(F)F)c2c1CC1C2C1(F)F.
What is the InChIKey of 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is MDNXFAPJDBEMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2/c1-4(2)18-6-3-5-8(10(5,12)13)7(6)9(17-18)11(14,15)16/h4-5,8H,3H2,1-2H3.
What are the key properties of 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 266.21 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 71204349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).