5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

C12H16F2N2 — CID 90162044

IUPAC5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)n1nc(C(F)F)c2c1C1CCC2C1
InChIInChI=1S/C12H16F2N2/c1-6(2)16-11-8-4-3-7(5-8)9(11)10(15-16)12(13)14/h6-8,12H,3-5H2,1-2H3
InChIKeyLVAYTWUPDKFXAQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.77
Rot. Bonds2

About 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 90162044) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID90162044
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCC(C)n1nc(C(F)F)c2c1C1CCC2C1
InChIInChI=1S/C12H16F2N2/c1-6(2)16-11-8-4-3-7(5-8)9(11)10(15-16)12(13)14/h6-8,12H,3-5H2,1-2H3
InChIKeyLVAYTWUPDKFXAQ-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(difluoromethyl)-3-propan-2-yl-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 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 90162044) is 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is CC(C)n1nc(C(F)F)c2c1C1CCC2C1.
What is the InChIKey of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is LVAYTWUPDKFXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-6(2)16-11-8-4-3-7(5-8)9(11)10(15-16)12(13)14/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 226.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 90162044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).