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

C11H14F3N3O2 — CID 172746852

IUPACbutyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCCCOC(=O)N1Cc2nc(C(F)(F)F)[nH]c2C1
InChIInChI=1S/C11H14F3N3O2/c1-2-3-4-19-10(18)17-5-7-8(6-17)16-9(15-7)11(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyJVMMNTMTHWXEPL-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.68
Rot. Bonds3

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

butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 172746852) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID172746852
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Namebutyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCCCOC(=O)N1Cc2nc(C(F)(F)F)[nH]c2C1
InChIInChI=1S/C11H14F3N3O2/c1-2-3-4-19-10(18)17-5-7-8(6-17)16-9(15-7)11(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyJVMMNTMTHWXEPL-UHFFFAOYSA-N
XLogP2.68
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
tert-Butyl 2-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 68717761
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
5-methyl-2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole
CID 117633279
Tert-butyl 2-methyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614474
tert-butyl 2-[(Z)-C-aminocarbonohydrazonoyl]-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979181
tert-butyl 3-(difluoromethyl)-2-(N'-methanimidoylcarbamimidoyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 144979551
5-(2,2,2-trifluoroacetyl)-1H,4H,5H,6H-pyrrolo[3,4-d]imidazole-2-carboxylic acid
CID 167718120
2,2,2-trifluoroethyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate
CID 167960021

Frequently Asked Questions

What is the IUPAC name of butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 172746852) is butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CCCCOC(=O)N1Cc2nc(C(F)(F)F)[nH]c2C1.
What is the InChIKey of butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is JVMMNTMTHWXEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-2-3-4-19-10(18)17-5-7-8(6-17)16-9(15-7)11(12,13)14/h2-6H2,1H3,(H,15,16).
What are the key properties of butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
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, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 172746852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).