3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid

C8H10F3N3O2 — CID 68715776

IUPAC3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCN1C(C(F)(F)F)=NC2CN(C(=O)O)CC21
InChIInChI=1S/C8H10F3N3O2/c1-13-5-3-14(7(15)16)2-4(5)12-6(13)8(9,10)11/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyIOQFGKBBKZZPPJ-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.62
Rot. Bonds

About 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid

3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid (PubChem CID 68715776) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid
PubChem CID68715776
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid
SMILESCN1C(C(F)(F)F)=NC2CN(C(=O)O)CC21
InChIInChI=1S/C8H10F3N3O2/c1-13-5-3-14(7(15)16)2-4(5)12-6(13)8(9,10)11/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyIOQFGKBBKZZPPJ-UHFFFAOYSA-N
XLogP0.62
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The IUPAC name of 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid (CID 68715776) is 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid is CN1C(C(F)(F)F)=NC2CN(C(=O)O)CC21.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
The InChIKey is IOQFGKBBKZZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-13-5-3-14(7(15)16)2-4(5)12-6(13)8(9,10)11/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid?
3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 68715776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).