8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

C11H11F3N2O — CID 90162170

IUPAC8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCC(C)n1nc2c(c1C(F)(F)F)C(=O)C1CC21
InChIInChI=1S/C11H11F3N2O/c1-4(2)16-10(11(12,13)14)7-8(15-16)5-3-6(5)9(7)17/h4-6H,3H2,1-2H3
InChIKeyCXHKHAVMMFCFEZ-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.78
Rot. Bonds1

About 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (PubChem CID 90162170) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.

Molecular Properties

Compound Name8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
PubChem CID90162170
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCC(C)n1nc2c(c1C(F)(F)F)C(=O)C1CC21
InChIInChI=1S/C11H11F3N2O/c1-4(2)16-10(11(12,13)14)7-8(15-16)5-3-6(5)9(7)17/h4-6H,3H2,1-2H3
InChIKeyCXHKHAVMMFCFEZ-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The IUPAC name of 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (CID 90162170) is 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.
What is the SMILES notation for 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The canonical SMILES for 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is CC(C)n1nc2c(c1C(F)(F)F)C(=O)C1CC21.
What is the InChIKey of 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The InChIKey is CXHKHAVMMFCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-4(2)16-10(11(12,13)14)7-8(15-16)5-3-6(5)9(7)17/h4-6H,3H2,1-2H3.
What are the key properties of 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one has a molecular weight of 244.22 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is sourced from PubChem (CID 90162170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).