11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde

C12H12FN3O — CID 164599923

IUPAC11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde
SMILESCC1(C)CC(C=O)c2cnc3cc(F)nn3c21
InChIInChI=1S/C12H12FN3O/c1-12(2)4-7(6-17)8-5-14-10-3-9(13)15-16(10)11(8)12/h3,5-7H,4H2,1-2H3
InChIKeyGZSDWIXEYLOTNS-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.83
Rot. Bonds1

About 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde

11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde (PubChem CID 164599923) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde.

Molecular Properties

Compound Name11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde
PubChem CID164599923
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde
SMILESCC1(C)CC(C=O)c2cnc3cc(F)nn3c21
InChIInChI=1S/C12H12FN3O/c1-12(2)4-7(6-17)8-5-14-10-3-9(13)15-16(10)11(8)12/h3,5-7H,4H2,1-2H3
InChIKeyGZSDWIXEYLOTNS-UHFFFAOYSA-N
XLogP1.83
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde?
The IUPAC name of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde (CID 164599923) is 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde.
What is the SMILES notation for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde?
The canonical SMILES for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde is CC1(C)CC(C=O)c2cnc3cc(F)nn3c21.
What is the InChIKey of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde?
The InChIKey is GZSDWIXEYLOTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-12(2)4-7(6-17)8-5-14-10-3-9(13)15-16(10)11(8)12/h3,5-7H,4H2,1-2H3.
What are the key properties of 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde?
11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbaldehyde is sourced from PubChem (CID 164599923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).