methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

C14H17F3N2O2 — CID 169086413

IUPACmethyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3nc(C(F)(F)F)cn3C(C)C)(C1)C2
InChIInChI=1S/C14H17F3N2O2/c1-8(2)19-4-9(14(15,16)17)18-10(19)12-5-13(6-12,7-12)11(20)21-3/h4,8H,5-7H2,1-3H3
InChIKeyKKAKJWJNCDZLCT-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.08
Rot. Bonds3

About methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 169086413) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID169086413
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3nc(C(F)(F)F)cn3C(C)C)(C1)C2
InChIInChI=1S/C14H17F3N2O2/c1-8(2)19-4-9(14(15,16)17)18-10(19)12-5-13(6-12,7-12)11(20)21-3/h4,8H,5-7H2,1-3H3
InChIKeyKKAKJWJNCDZLCT-UHFFFAOYSA-N
XLogP3.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Related Compounds

[3-[1-Propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
CID 169086360
methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 169086401
Methyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cubane-1-carboxylate
CID 169702661
Ethane;1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole
CID 170707642
Methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]cubane-1-carboxylate
CID 176204100
1-(2-Oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole
CID 170707643

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 169086413) is methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3nc(C(F)(F)F)cn3C(C)C)(C1)C2.
What is the InChIKey of methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is KKAKJWJNCDZLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-8(2)19-4-9(14(15,16)17)18-10(19)12-5-13(6-12,7-12)11(20)21-3/h4,8H,5-7H2,1-3H3.
What are the key properties of methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 169086413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).