tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C11H14F3N3O2 — CID 68717761

IUPACtert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C(F)(F)F)[nH]c2C1
InChIInChI=1S/C11H14F3N3O2/c1-10(2,3)19-9(18)17-4-6-7(5-17)16-8(15-6)11(12,13)14/h4-5H2,1-3H3,(H,15,16)
InChIKeyCVRBJOJTVBOHHX-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.68
Rot. Bonds

About tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 68717761) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID68717761
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nametert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C(F)(F)F)[nH]c2C1
InChIInChI=1S/C11H14F3N3O2/c1-10(2,3)19-9(18)17-4-6-7(5-17)16-8(15-6)11(12,13)14/h4-5H2,1-3H3,(H,15,16)
InChIKeyCVRBJOJTVBOHHX-UHFFFAOYSA-N
XLogP2.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1H,4H,5H,6H-pyrrolo(3,4-d)imidazole-5-carboxylate
CID 25324786
5-propan-2-yl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 57931353
2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 68716927
(S)-tert-butyl 2-(4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648872
5-tert-butyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 70937962
5-ethyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 70938176
tert-butyl 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77889012
5-methyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 117633279
Tert-butyl 3-(difluoromethyl)-2-formyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614444
Tert-butyl 2-cyano-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614450
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614474
Tert-butyl 2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 68717761) is tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C(F)(F)F)[nH]c2C1.
What is the InChIKey of tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is CVRBJOJTVBOHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-10(2,3)19-9(18)17-4-6-7(5-17)16-8(15-6)11(12,13)14/h4-5H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 68717761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).