3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C9H5F3N4 — CID 140566232

IUPAC3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESFC(F)(F)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C9H5F3N4/c10-9(11,12)16-4-15-6-3-14-8-5(7(6)16)1-2-13-8/h1-4H,(H,13,14)
InChIKeyHCMUEAHADDNJFJ-UHFFFAOYSA-N
MW226.16 g/mol
LogP2.39
Rot. Bonds

About 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 140566232) has the molecular formula C9H5F3N4 and a molecular weight of 226.16 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID140566232
Molecular FormulaC9H5F3N4
Molecular Weight226.16 g/mol
Exact Mass226.05
IUPAC Name3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESFC(F)(F)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C9H5F3N4/c10-9(11,12)16-4-15-6-3-14-8-5(7(6)16)1-2-13-8/h1-4H,(H,13,14)
InChIKeyHCMUEAHADDNJFJ-UHFFFAOYSA-N
XLogP2.39
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 166936433
3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
CID 166936242
cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 91665635
3-[1-(oxetan-3-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395098
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)bicyclo[2.2.0]hexan-1-amine
CID 166936156
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137100
N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine
CID 167617759
tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902428
3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394751

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 140566232) is 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is FC(F)(F)n1cnc2cnc3[nH]ccc3c21.
What is the InChIKey of 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is HCMUEAHADDNJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4/c10-9(11,12)16-4-15-6-3-14-8-5(7(6)16)1-2-13-8/h1-4H,(H,13,14).
What are the key properties of 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 226.16 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 140566232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).