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

C12H16F2N2 — CID 90162081

IUPAC7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESCC(C)n1nc(C(C)(F)F)c2c1C1CC1C2
InChIInChI=1S/C12H16F2N2/c1-6(2)16-10-8-4-7(8)5-9(10)11(15-16)12(3,13)14/h6-8H,4-5H2,1-3H3
InChIKeyDMCLWTXLWVHRBP-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.24
Rot. Bonds2

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

7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 90162081) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.

Molecular Properties

Compound Name7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID90162081
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESCC(C)n1nc(C(C)(F)F)c2c1C1CC1C2
InChIInChI=1S/C12H16F2N2/c1-6(2)16-10-8-4-7(8)5-9(10)11(15-16)12(3,13)14/h6-8H,4-5H2,1-3H3
InChIKeyDMCLWTXLWVHRBP-UHFFFAOYSA-N
XLogP3.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The IUPAC name of 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 90162081) is 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.
What is the SMILES notation for 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The canonical SMILES for 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is CC(C)n1nc(C(C)(F)F)c2c1C1CC1C2.
What is the InChIKey of 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is DMCLWTXLWVHRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-6(2)16-10-8-4-7(8)5-9(10)11(15-16)12(3,13)14/h6-8H,4-5H2,1-3H3.
What are the key properties of 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene has a molecular weight of 226.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-difluoroethyl)-9-propan-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is sourced from PubChem (CID 90162081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).