ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H19F3N4 — CID 145084771

IUPACethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC.FC(F)(F)c1cccc(-c2ncc3c(n2)NC2CCN3C2)c1
InChIInChI=1S/C15H13F3N4.C2H6/c16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-2/h1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-2H3
InChIKeyCZULCAGROYGXKP-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.19
Rot. Bonds1

About ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 145084771) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Nameethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID145084771
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Nameethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC.FC(F)(F)c1cccc(-c2ncc3c(n2)NC2CCN3C2)c1
InChIInChI=1S/C15H13F3N4.C2H6/c16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-2/h1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-2H3
InChIKeyCZULCAGROYGXKP-UHFFFAOYSA-N
XLogP4.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluorophenyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084662
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 159196045
3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 159760485
5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 159292986
(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 163662937
5-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 162568225
(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852
CID 159425606
CID 159425606
(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121359414
4-fluoro-5-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;methane
CID 145083963
(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121351949

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 145084771) is ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC.FC(F)(F)c1cccc(-c2ncc3c(n2)NC2CCN3C2)c1.
What is the InChIKey of ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is CZULCAGROYGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4.C2H6/c16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-2/h1-3,6-7,11H,4-5,8H2,(H,19,20,21);1-2H3.
What are the key properties of ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 336.36 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 145084771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).