5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one

C12H14F2N2O — CID 90162193

IUPAC5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one
SMILESCC(C)n1nc(C(F)F)c2c1C1CC(C1)C2=O
InChIInChI=1S/C12H14F2N2O/c1-5(2)16-10-6-3-7(4-6)11(17)8(10)9(15-16)12(13)14/h5-7,12H,3-4H2,1-2H3
InChIKeySTQVHFRGASZKDY-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.09
Rot. Bonds2

About 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one

5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one (PubChem CID 90162193) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one.

Molecular Properties

Compound Name5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one
PubChem CID90162193
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one
SMILESCC(C)n1nc(C(F)F)c2c1C1CC(C1)C2=O
InChIInChI=1S/C12H14F2N2O/c1-5(2)16-10-6-3-7(4-6)11(17)8(10)9(15-16)12(13)14/h5-7,12H,3-4H2,1-2H3
InChIKeySTQVHFRGASZKDY-UHFFFAOYSA-N
XLogP3.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
The IUPAC name of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one (CID 90162193) is 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one.
What is the SMILES notation for 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
The canonical SMILES for 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one is CC(C)n1nc(C(F)F)c2c1C1CC(C1)C2=O.
What is the InChIKey of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
The InChIKey is STQVHFRGASZKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-5(2)16-10-6-3-7(4-6)11(17)8(10)9(15-16)12(13)14/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one?
5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one has a molecular weight of 240.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-7-one is sourced from PubChem (CID 90162193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).