2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

C13H14F3N3O2 — CID 145083893

IUPAC2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCN1c2nc(C(=O)OCC(F)(F)F)ccc2N2CCC1C2
InChIInChI=1S/C13H14F3N3O2/c1-18-8-4-5-19(6-8)10-3-2-9(17-11(10)18)12(20)21-7-13(14,15)16/h2-3,8H,4-7H2,1H3
InChIKeyKNOSOPJZSLTUNA-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.83
Rot. Bonds2

About 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (PubChem CID 145083893) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
PubChem CID145083893
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCN1c2nc(C(=O)OCC(F)(F)F)ccc2N2CCC1C2
InChIInChI=1S/C13H14F3N3O2/c1-18-8-4-5-19(6-8)10-3-2-9(17-11(10)18)12(20)21-7-13(14,15)16/h2-3,8H,4-7H2,1H3
InChIKeyKNOSOPJZSLTUNA-UHFFFAOYSA-N
XLogP1.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 155001604
N-(2-hydroxyethyl)-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 145084287
8-methyl-N-propyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxamide
CID 145084151
(9S)-N'-hydrazinyl-8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboximidamide
CID 145083372
acetaldehyde;5-fluoro-2-propan-2-ylpyridine;8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 145084126
methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121357822
methyl 2-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylate;2-[[(9S)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-4-carboxylic acid
CID 159437255
(9S)-N-(4-amino-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157163356
(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158012475
8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 145084377
(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358144
8-N-(5-carbamoyl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824668

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (CID 145083893) is 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is CN1c2nc(C(=O)OCC(F)(F)F)ccc2N2CCC1C2.
What is the InChIKey of 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The InChIKey is KNOSOPJZSLTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-18-8-4-5-19(6-8)10-3-2-9(17-11(10)18)12(20)21-7-13(14,15)16/h2-3,8H,4-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 301.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 145083893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).