2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C14H16F3N5 — CID 46097517

IUPAC2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESFC(F)(F)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1
InChIInChI=1S/C14H16F3N5/c15-14(16,17)9-3-2-6-21(7-9)12-10-4-1-5-11(10)20-13-18-8-19-22(12)13/h8-9H,1-7H2
InChIKeyXMFQEVMNAUWETI-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.39
Rot. Bonds1

About 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 46097517) has the molecular formula C14H16F3N5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID46097517
Molecular FormulaC14H16F3N5
Molecular Weight311.31 g/mol
Exact Mass311.14
IUPAC Name2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESFC(F)(F)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1
InChIInChI=1S/C14H16F3N5/c15-14(16,17)9-3-2-6-21(7-9)12-10-4-1-5-11(10)20-13-18-8-19-22(12)13/h8-9H,1-7H2
InChIKeyXMFQEVMNAUWETI-UHFFFAOYSA-N
XLogP2.39
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene 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 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 46097517) is 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is FC(F)(F)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is XMFQEVMNAUWETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5/c15-14(16,17)9-3-2-6-21(7-9)12-10-4-1-5-11(10)20-13-18-8-19-22(12)13/h8-9H,1-7H2.
What are the key properties of 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 311.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)piperidin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 46097517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).