4,4,4-trifluorobutyl imidazole-1-carboxylate

C8H9F3N2O2 — CID 71419641

IUPAC4,4,4-trifluorobutyl imidazole-1-carboxylate
SMILESO=C(OCCCC(F)(F)F)n1ccnc1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-5-15-7(14)13-4-3-12-6-13/h3-4,6H,1-2,5H2
InChIKeyGAWWWTDPPAGJAV-UHFFFAOYSA-N
MW222.17 g/mol
LogP2.21
Rot. Bonds3

About 4,4,4-trifluorobutyl imidazole-1-carboxylate

4,4,4-trifluorobutyl imidazole-1-carboxylate (PubChem CID 71419641) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl imidazole-1-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl imidazole-1-carboxylate
PubChem CID71419641
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4,4,4-trifluorobutyl imidazole-1-carboxylate
SMILESO=C(OCCCC(F)(F)F)n1ccnc1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-5-15-7(14)13-4-3-12-6-13/h3-4,6H,1-2,5H2
InChIKeyGAWWWTDPPAGJAV-UHFFFAOYSA-N
XLogP2.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobutyl imidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl imidazole-1-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl imidazole-1-carboxylate (CID 71419641) is 4,4,4-trifluorobutyl imidazole-1-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl imidazole-1-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl imidazole-1-carboxylate is O=C(OCCCC(F)(F)F)n1ccnc1.
What is the InChIKey of 4,4,4-trifluorobutyl imidazole-1-carboxylate?
The InChIKey is GAWWWTDPPAGJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)2-1-5-15-7(14)13-4-3-12-6-13/h3-4,6H,1-2,5H2.
What are the key properties of 4,4,4-trifluorobutyl imidazole-1-carboxylate?
4,4,4-trifluorobutyl imidazole-1-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl imidazole-1-carboxylate is sourced from PubChem (CID 71419641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).