3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde

C8H7F3N2O — CID 106216993

IUPAC3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1C1(C(F)(F)F)CC1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)7(1-2-7)13-5-12-3-6(13)4-14/h3-5H,1-2H2
InChIKeyRMBUKGZHYVEOMC-UHFFFAOYSA-N
MW204.15 g/mol
LogP1.75
Rot. Bonds2

About 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde

3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde (PubChem CID 106216993) has the molecular formula C8H7F3N2O and a molecular weight of 204.15 g/mol. Its IUPAC name is 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde
PubChem CID106216993
Molecular FormulaC8H7F3N2O
Molecular Weight204.15 g/mol
Exact Mass204.05
IUPAC Name3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde
SMILESO=Cc1cncn1C1(C(F)(F)F)CC1
InChIInChI=1S/C8H7F3N2O/c9-8(10,11)7(1-2-7)13-5-12-3-6(13)4-14/h3-5H,1-2H2
InChIKeyRMBUKGZHYVEOMC-UHFFFAOYSA-N
XLogP1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde?
The IUPAC name of 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde (CID 106216993) is 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde is O=Cc1cncn1C1(C(F)(F)F)CC1.
What is the InChIKey of 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde?
The InChIKey is RMBUKGZHYVEOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O/c9-8(10,11)7(1-2-7)13-5-12-3-6(13)4-14/h3-5H,1-2H2.
What are the key properties of 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde?
3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde has a molecular weight of 204.15 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(trifluoromethyl)cyclopropyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 106216993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).