6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene

C10H14F2N4 — CID 136841527

IUPAC6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
SMILESFC(F)C1CCNc2c3c(nn21)NCCC3
InChIInChI=1S/C10H14F2N4/c11-8(12)7-3-5-14-10-6-2-1-4-13-9(6)15-16(7)10/h7-8,14H,1-5H2,(H,13,15)
InChIKeyATLUPUFWCVVDCJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.86
Rot. Bonds1

About 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene

6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene (PubChem CID 136841527) has the molecular formula C10H14F2N4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene.

Molecular Properties

Compound Name6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
PubChem CID136841527
Molecular FormulaC10H14F2N4
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
SMILESFC(F)C1CCNc2c3c(nn21)NCCC3
InChIInChI=1S/C10H14F2N4/c11-8(12)7-3-5-14-10-6-2-1-4-13-9(6)15-16(7)10/h7-8,14H,1-5H2,(H,13,15)
InChIKeyATLUPUFWCVVDCJ-UHFFFAOYSA-N
XLogP1.86
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The IUPAC name of 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene (CID 136841527) is 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene.
What is the SMILES notation for 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The canonical SMILES for 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene is FC(F)C1CCNc2c3c(nn21)NCCC3.
What is the InChIKey of 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
The InChIKey is ATLUPUFWCVVDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4/c11-8(12)7-3-5-14-10-6-2-1-4-13-9(6)15-16(7)10/h7-8,14H,1-5H2,(H,13,15).
What are the key properties of 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene?
6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene has a molecular weight of 228.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene is sourced from PubChem (CID 136841527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).