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

C12H16F2N2O — CID 90162103

IUPAC9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCOC1c2c(c(C(F)F)nn2C(C)C)C2CC21
InChIInChI=1S/C12H16F2N2O/c1-5(2)16-10-8(9(15-16)12(13)14)6-4-7(6)11(10)17-3/h5-7,11-12H,4H2,1-3H3
InChIKeyFVIZJHQQJOMXJT-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.21
Rot. Bonds3

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

9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 90162103) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID90162103
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCOC1c2c(c(C(F)F)nn2C(C)C)C2CC21
InChIInChI=1S/C12H16F2N2O/c1-5(2)16-10-8(9(15-16)12(13)14)6-4-7(6)11(10)17-3/h5-7,11-12H,4H2,1-3H3
InChIKeyFVIZJHQQJOMXJT-UHFFFAOYSA-N
XLogP3.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 90162103) is 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is COC1c2c(c(C(F)F)nn2C(C)C)C2CC21.
What is the InChIKey of 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is FVIZJHQQJOMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-5(2)16-10-8(9(15-16)12(13)14)6-4-7(6)11(10)17-3/h5-7,11-12H,4H2,1-3H3.
What are the key properties of 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 242.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-5-methoxy-7-propan-2-yl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 90162103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).