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

C13H13F2N3O — CID 164600411

IUPAC(10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde
SMILESCC1(C)C[C@H](C=O)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C13H13F2N3O/c1-13(2)3-7(6-19)8-4-16-18-5-9(11(14)15)17-12(18)10(8)13/h4-7,11H,3H2,1-2H3/t7-/m1/s1
InChIKeyAXKPJXFYNMDKJT-SSDOTTSWSA-N
MW265.26 g/mol
LogP2.63
Rot. Bonds2

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

(10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde (PubChem CID 164600411) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde
PubChem CID164600411
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde
SMILESCC1(C)C[C@H](C=O)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C13H13F2N3O/c1-13(2)3-7(6-19)8-4-16-18-5-9(11(14)15)17-12(18)10(8)13/h4-7,11H,3H2,1-2H3/t7-/m1/s1
InChIKeyAXKPJXFYNMDKJT-SSDOTTSWSA-N
XLogP2.63
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde?
The IUPAC name of (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde (CID 164600411) is (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde.
What is the SMILES notation for (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde?
The canonical SMILES for (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde is CC1(C)C[C@H](C=O)c2cnn3cc(C(F)F)nc3c21.
What is the InChIKey of (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde?
The InChIKey is AXKPJXFYNMDKJT-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-13(2)3-7(6-19)8-4-16-18-5-9(11(14)15)17-12(18)10(8)13/h4-7,11H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde?
(10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde has a molecular weight of 265.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carbaldehyde is sourced from PubChem (CID 164600411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).