8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

C15H21F3N4 — CID 167172874

IUPAC8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCCN1c2cc(C(F)(F)F)cnc2N2CCN(C(C)C)CC12
InChIInChI=1S/C15H21F3N4/c1-4-21-12-7-11(15(16,17)18)8-19-14(12)22-6-5-20(10(2)3)9-13(21)22/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyJRGDSYCKKXCVRQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.80
Rot. Bonds2

About 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (PubChem CID 167172874) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
PubChem CID167172874
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCCN1c2cc(C(F)(F)F)cnc2N2CCN(C(C)C)CC12
InChIInChI=1S/C15H21F3N4/c1-4-21-12-7-11(15(16,17)18)8-19-14(12)22-6-5-20(10(2)3)9-13(21)22/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyJRGDSYCKKXCVRQ-UHFFFAOYSA-N
XLogP2.80
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene with MolForge

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Related Compounds

(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 171587525
(10S)-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 171587773
9-methyl-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173762
(9R,11R)-9-methyl-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173172
(11R)-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-9-carbonitrile
CID 171587753
8,12-di(propan-2-yl)-5-(trifluoromethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173828
(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172666
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 171587693
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 61208136
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
3-phenyl-1-propan-2-yl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridine iodide
CID 158567085

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The IUPAC name of 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (CID 167172874) is 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is CCN1c2cc(C(F)(F)F)cnc2N2CCN(C(C)C)CC12.
What is the InChIKey of 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The InChIKey is JRGDSYCKKXCVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4/c1-4-21-12-7-11(15(16,17)18)8-19-14(12)22-6-5-20(10(2)3)9-13(21)22/h7-8,10,13H,4-6,9H2,1-3H3.
What are the key properties of 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene has a molecular weight of 314.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 167172874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).