3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid

C16H17FN2O2 — CID 143556474

IUPAC3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(N2CCN(c3cccc(F)c3)C2)=CCC1
InChIInChI=1S/C16H17FN2O2/c17-13-4-2-6-15(10-13)19-8-7-18(11-19)14-5-1-3-12(9-14)16(20)21/h2,4-6,9-10H,1,3,7-8,11H2,(H,20,21)
InChIKeyXOKPOBAFGLMCDX-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.59
Rot. Bonds3

About 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid

3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 143556474) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID143556474
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(N2CCN(c3cccc(F)c3)C2)=CCC1
InChIInChI=1S/C16H17FN2O2/c17-13-4-2-6-15(10-13)19-8-7-18(11-19)14-5-1-3-12(9-14)16(20)21/h2,4-6,9-10H,1,3,7-8,11H2,(H,20,21)
InChIKeyXOKPOBAFGLMCDX-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-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 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid (CID 143556474) is 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(N2CCN(c3cccc(F)c3)C2)=CCC1.
What is the InChIKey of 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XOKPOBAFGLMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-13-4-2-6-15(10-13)19-8-7-18(11-19)14-5-1-3-12(9-14)16(20)21/h2,4-6,9-10H,1,3,7-8,11H2,(H,20,21).
What are the key properties of 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid?
3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)imidazolidin-1-yl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 143556474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).