methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate

C14H11F3N2O2 — CID 175907401

IUPACmethyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H11F3N2O2/c1-21-11(20)13-7-4-8(13)6-9(13)5(7)12(4,6)10-18-2-3(19-10)14(15,16)17/h2,4-9H,1H3,(H,18,19)
InChIKeyDYIKYBTXVOLKAF-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.59
Rot. Bonds2

About methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate

methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate (PubChem CID 175907401) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate
PubChem CID175907401
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C14H11F3N2O2/c1-21-11(20)13-7-4-8(13)6-9(13)5(7)12(4,6)10-18-2-3(19-10)14(15,16)17/h2,4-9H,1H3,(H,18,19)
InChIKeyDYIKYBTXVOLKAF-UHFFFAOYSA-N
XLogP1.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-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 methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate?
The IUPAC name of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate (CID 175907401) is methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate?
The InChIKey is DYIKYBTXVOLKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-21-11(20)13-7-4-8(13)6-9(13)5(7)12(4,6)10-18-2-3(19-10)14(15,16)17/h2,4-9H,1H3,(H,18,19).
What are the key properties of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate?
methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate is sourced from PubChem (CID 175907401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).