3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

C20H23F3N2 — CID 24955919

IUPAC3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)(C)CC(F)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C20H23F3N2/c1-20(2,3)10-15(23)18-17-11-4-5-12(8-11)19(17)25(24-18)16-7-6-13(21)9-14(16)22/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3
InChIKeyPGLQDDLNQZRAER-UHFFFAOYSA-N
MW348.41 g/mol
LogP5.96
Rot. Bonds3

About 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 24955919) has the molecular formula C20H23F3N2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID24955919
Molecular FormulaC20H23F3N2
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)(C)CC(F)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C20H23F3N2/c1-20(2,3)10-15(23)18-17-11-4-5-12(8-11)19(17)25(24-18)16-7-6-13(21)9-14(16)22/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3
InChIKeyPGLQDDLNQZRAER-UHFFFAOYSA-N
XLogP5.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 24955919) is 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is CC(C)(C)CC(F)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is PGLQDDLNQZRAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2/c1-20(2,3)10-15(23)18-17-11-4-5-12(8-11)19(17)25(24-18)16-7-6-13(21)9-14(16)22/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3.
What are the key properties of 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 348.41 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-5-(1-fluoro-3,3-dimethylbutyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 24955919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).