9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one

C12H13F2NO — CID 135209927

IUPAC9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCC(C)n1cc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C12H13F2NO/c1-5(2)15-4-8-9(10(15)12(13)14)6-3-7(6)11(8)16/h4-7,12H,3H2,1-2H3
InChIKeyKTFGOSOFOHNRAI-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.31
Rot. Bonds2

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

9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (PubChem CID 135209927) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.

Molecular Properties

Compound Name9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
PubChem CID135209927
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one
SMILESCC(C)n1cc2c(c1C(F)F)C1CC1C2=O
InChIInChI=1S/C12H13F2NO/c1-5(2)15-4-8-9(10(15)12(13)14)6-3-7(6)11(8)16/h4-7,12H,3H2,1-2H3
InChIKeyKTFGOSOFOHNRAI-UHFFFAOYSA-N
XLogP3.31
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The IUPAC name of 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one (CID 135209927) is 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one.
What is the SMILES notation for 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The canonical SMILES for 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is CC(C)n1cc2c(c1C(F)F)C1CC1C2=O.
What is the InChIKey of 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
The InChIKey is KTFGOSOFOHNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-5(2)15-4-8-9(10(15)12(13)14)6-3-7(6)11(8)16/h4-7,12H,3H2,1-2H3.
What are the key properties of 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one?
9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one has a molecular weight of 225.24 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-8-propan-2-yl-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-5-one is sourced from PubChem (CID 135209927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).