methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate

C14H17F3N2O2 — CID 169086378

IUPACmethyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3ncc(C(F)(F)F)[nH]3)(CC1)CC2
InChIInChI=1S/C14H17F3N2O2/c1-21-11(20)13-5-2-12(3-6-13,4-7-13)10-18-8-9(19-10)14(15,16)17/h8H,2-7H2,1H3,(H,18,19)
InChIKeyQDMWUWAJZVKMIS-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.19
Rot. Bonds2

About methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 169086378) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID169086378
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Namemethyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3ncc(C(F)(F)F)[nH]3)(CC1)CC2
InChIInChI=1S/C14H17F3N2O2/c1-21-11(20)13-5-2-12(3-6-13,4-7-13)10-18-8-9(19-10)14(15,16)17/h8H,2-7H2,1H3,(H,18,19)
InChIKeyQDMWUWAJZVKMIS-UHFFFAOYSA-N
XLogP3.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

Methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 169086339
4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylic acid
CID 169707779
methyl 4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 169811227
Ethyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cyclohexane-1-carboxylate
CID 170316912
methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]cubane-1-carboxylate
CID 175907401
4-[1-Propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 176233549
methyl (5S)-4,6-dimethyl-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]tetracyclo[3.2.0.01,3.02,7]heptane-3-carboxylate
CID 177140856
4-[1-Methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 177165345
4-[1-Methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 177165348
methyl 4-(5-methyl-1H-imidazol-2-yl)cyclohexane-1-carboxylate
CID 141310856
4-(5-methyl-1H-imidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116879037
4-(5-tert-butyl-1H-imidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116884486

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate (CID 169086378) is methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3ncc(C(F)(F)F)[nH]3)(CC1)CC2.
What is the InChIKey of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is QDMWUWAJZVKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-21-11(20)13-5-2-12(3-6-13,4-7-13)10-18-8-9(19-10)14(15,16)17/h8H,2-7H2,1H3,(H,18,19).
What are the key properties of methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.19, 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]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 169086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).