8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C14H17F5N4 — CID 167172880

IUPAC8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)nc3C(F)(F)CC2C1
InChIInChI=1S/C14H17F5N4/c1-8(2)22-3-4-23-9(7-22)5-13(15,16)11-12(23)20-6-10(21-11)14(17,18)19/h6,8-9H,3-5,7H2,1-2H3
InChIKeyOODMLVQHATXHAN-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.89
Rot. Bonds1

About 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 167172880) has the molecular formula C14H17F5N4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID167172880
Molecular FormulaC14H17F5N4
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Name8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)nc3C(F)(F)CC2C1
InChIInChI=1S/C14H17F5N4/c1-8(2)22-3-4-23-9(7-22)5-13(15,16)11-12(23)20-6-10(21-11)14(17,18)19/h6,8-9H,3-5,7H2,1-2H3
InChIKeyOODMLVQHATXHAN-UHFFFAOYSA-N
XLogP2.89
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-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 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 167172880) is 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CC(C)N1CCN2c3ncc(C(F)(F)F)nc3C(F)(F)CC2C1.
What is the InChIKey of 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is OODMLVQHATXHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N4/c1-8(2)22-3-4-23-9(7-22)5-13(15,16)11-12(23)20-6-10(21-11)14(17,18)19/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 336.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 167172880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).