1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde

C9H11F3N2O2 — CID 106716641

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde
SMILESO=Cc1cn(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-3-1-2-14-4-8(5-15)13-7-14/h4-5,7H,1-3,6H2
InChIKeyXMHOEQJXWXJFKS-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.66
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde

1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde (PubChem CID 106716641) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde
PubChem CID106716641
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde
SMILESO=Cc1cn(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-3-1-2-14-4-8(5-15)13-7-14/h4-5,7H,1-3,6H2
InChIKeyXMHOEQJXWXJFKS-UHFFFAOYSA-N
XLogP1.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde (CID 106716641) is 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde is O=Cc1cn(CCCOCC(F)(F)F)cn1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde?
The InChIKey is XMHOEQJXWXJFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-3-1-2-14-4-8(5-15)13-7-14/h4-5,7H,1-3,6H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde?
1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde has a molecular weight of 236.19 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 106716641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).