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

C20H20F2N2 — CID 24956643

IUPAC3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)(C)C#Cc1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C20H20F2N2/c1-20(2,3)9-8-16-18-12-4-5-13(10-12)19(18)24(23-16)17-7-6-14(21)11-15(17)22/h6-7,11-13H,4-5,10H2,1-3H3
InChIKeyHAEHOTUFMFWDAF-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.91
Rot. Bonds1

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

3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 24956643) has the molecular formula C20H20F2N2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID24956643
Molecular FormulaC20H20F2N2
Molecular Weight326.39 g/mol
Exact Mass326.16
IUPAC Name3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)(C)C#Cc1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1
InChIInChI=1S/C20H20F2N2/c1-20(2,3)9-8-16-18-12-4-5-13(10-12)19(18)24(23-16)17-7-6-14(21)11-15(17)22/h6-7,11-13H,4-5,10H2,1-3H3
InChIKeyHAEHOTUFMFWDAF-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 24956643) is 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is CC(C)(C)C#Cc1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is HAEHOTUFMFWDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2/c1-20(2,3)9-8-16-18-12-4-5-13(10-12)19(18)24(23-16)17-7-6-14(21)11-15(17)22/h6-7,11-13H,4-5,10H2,1-3H3.
What are the key properties of 3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
3-(2,4-difluorophenyl)-5-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 326.39 g/mol, XLogP of 4.91, 1 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-(3,3-dimethylbut-1-ynyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 24956643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).