4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene

C21H31F3N2 — CID 155347363

IUPAC4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene
SMILESFC(F)(F)CCC1=NC2C=C(C=C1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C21H31F3N2/c22-21(23,24)12-8-19-7-6-18-10-14-26(15-11-20(16-18)25-19)13-9-17-4-2-1-3-5-17/h6-7,16-17,20H,1-5,8-15H2
InChIKeyFRBHIRJYBMHUMB-UHFFFAOYSA-N
MW368.49 g/mol
LogP5.70
Rot. Bonds5

About 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene

4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene (PubChem CID 155347363) has the molecular formula C21H31F3N2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene
PubChem CID155347363
Molecular FormulaC21H31F3N2
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene
SMILESFC(F)(F)CCC1=NC2C=C(C=C1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C21H31F3N2/c22-21(23,24)12-8-19-7-6-18-10-14-26(15-11-20(16-18)25-19)13-9-17-4-2-1-3-5-17/h6-7,16-17,20H,1-5,8-15H2
InChIKeyFRBHIRJYBMHUMB-UHFFFAOYSA-N
XLogP5.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene 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 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene?
The IUPAC name of 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene (CID 155347363) is 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene.
What is the SMILES notation for 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene?
The canonical SMILES for 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene is FC(F)(F)CCC1=NC2C=C(C=C1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene?
The InChIKey is FRBHIRJYBMHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2/c22-21(23,24)12-8-19-7-6-18-10-14-26(15-11-20(16-18)25-19)13-9-17-4-2-1-3-5-17/h6-7,16-17,20H,1-5,8-15H2.
What are the key properties of 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene?
4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene has a molecular weight of 368.49 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-9-(3,3,3-trifluoropropyl)-4,8-diazabicyclo[5.4.1]dodeca-1(12),8,10-triene is sourced from PubChem (CID 155347363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).