4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C14H17F3N2O2 — CID 177165348

IUPAC4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1cc(C(F)(F)F)nc1C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C14H17F3N2O2/c1-19-8-9(14(15,16)17)18-10(19)12-2-5-13(6-3-12,7-4-12)11(20)21/h8H,2-7H2,1H3,(H,20,21)
InChIKeyFBXVYXCXGVIKPN-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.12
Rot. Bonds2

About 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 177165348) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID177165348
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1cc(C(F)(F)F)nc1C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C14H17F3N2O2/c1-19-8-9(14(15,16)17)18-10(19)12-2-5-13(6-3-12,7-4-12)11(20)21/h8H,2-7H2,1H3,(H,20,21)
InChIKeyFBXVYXCXGVIKPN-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid 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-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 177165348) is 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1cc(C(F)(F)F)nc1C12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is FBXVYXCXGVIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-19-8-9(14(15,16)17)18-10(19)12-2-5-13(6-3-12,7-4-12)11(20)21/h8H,2-7H2,1H3,(H,20,21).
What are the key properties of 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 302.30 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 177165348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).