methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate

C14H15F2N3O2 — CID 164600620

IUPACmethyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
SMILESCOC(=O)C1CC(C)(C)c2c1cnn1cc(C(F)F)nc21
InChIInChI=1S/C14H15F2N3O2/c1-14(2)4-7(13(20)21-3)8-5-17-19-6-9(11(15)16)18-12(19)10(8)14/h5-7,11H,4H2,1-3H3
InChIKeyBRPGGMBFGVHHFE-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.60
Rot. Bonds2

About methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate

methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate (PubChem CID 164600620) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
PubChem CID164600620
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
SMILESCOC(=O)C1CC(C)(C)c2c1cnn1cc(C(F)F)nc21
InChIInChI=1S/C14H15F2N3O2/c1-14(2)4-7(13(20)21-3)8-5-17-19-6-9(11(15)16)18-12(19)10(8)14/h5-7,11H,4H2,1-3H3
InChIKeyBRPGGMBFGVHHFE-UHFFFAOYSA-N
XLogP2.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate (CID 164600620) is methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate is COC(=O)C1CC(C)(C)c2c1cnn1cc(C(F)F)nc21.
What is the InChIKey of methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
The InChIKey is BRPGGMBFGVHHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-14(2)4-7(13(20)21-3)8-5-17-19-6-9(11(15)16)18-12(19)10(8)14/h5-7,11H,4H2,1-3H3.
What are the key properties of methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate is sourced from PubChem (CID 164600620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).