3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde

C8H9F3N2O2 — CID 66147840

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CCOCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-2-1-13-6-12-3-7(13)4-14/h3-4,6H,1-2,5H2
InChIKeyTUQRAXNFTXQDTD-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.27
Rot. Bonds5

About 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde

3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde (PubChem CID 66147840) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde
PubChem CID66147840
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1CCOCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-2-1-13-6-12-3-7(13)4-14/h3-4,6H,1-2,5H2
InChIKeyTUQRAXNFTXQDTD-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 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde (CID 66147840) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde is O=Cc1cncn1CCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
The InChIKey is TUQRAXNFTXQDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-2-1-13-6-12-3-7(13)4-14/h3-4,6H,1-2,5H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde?
3-[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 3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 66147840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).