1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde

C8H9F3N2O2 — CID 106716730

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde
SMILESO=Cc1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-2-1-13-3-7(4-14)12-6-13/h3-4,6H,1-2,5H2
InChIKeySGTWBFNCEUVOAQ-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde

1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde (PubChem CID 106716730) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde
PubChem CID106716730
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde
SMILESO=Cc1cn(CCOCC(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-2-1-13-3-7(4-14)12-6-13/h3-4,6H,1-2,5H2
InChIKeySGTWBFNCEUVOAQ-UHFFFAOYSA-N
XLogP1.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-5-carbaldehyde
CID 573592
1,2-dimethyl-1H-imidazole-5-carbaldehyde
CID 3159610
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
1-Methyl-2-(propan-2-yl)-1H-imidazole-5-carbaldehyde
CID 17956783
1-propyl-1H-imidazole-5-carbaldehyde
CID 10240870
1-ethyl-1H-imidazole-5-carbaldehyde
CID 3159672
2-bromo-1-methyl-1H-imidazole-5-carbaldehyde
CID 12742277
1-Ethyl-1H-imidazole-4-carbaldehyde
CID 13509872
1-(propan-2-yl)-1H-imidazole-4-carbaldehyde
CID 15339512
2-(dimethylamino)-1-methyl-1H-imidazole-5-carbaldehyde
CID 21097280
1-tert-butyl-1H-imidazole-5-carbaldehyde
CID 21097315
5H,6H,8H-imidazo[2,1-c][1,4]oxazine-3-carbaldehyde
CID 21941411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde (CID 106716730) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde is O=Cc1cn(CCOCC(F)(F)F)cn1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
The InChIKey is SGTWBFNCEUVOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-2-1-13-3-7(4-14)12-6-13/h3-4,6H,1-2,5H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde has a molecular weight of 222.17 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 106716730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).