3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid

C12H17F2N3O2 — CID 63043336

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c13-12(14)17-5-4-15-10(17)7-16-9-3-1-2-8(6-9)11(18)19/h4-5,8-9,12,16H,1-3,6-7H2,(H,18,19)
InChIKeyXCQZULHRGKLITB-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.01
Rot. Bonds5

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 63043336) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID63043336
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c13-12(14)17-5-4-15-10(17)7-16-9-3-1-2-8(6-9)11(18)19/h4-5,8-9,12,16H,1-3,6-7H2,(H,18,19)
InChIKeyXCQZULHRGKLITB-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-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-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 63043336) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2nccn2C(F)F)C1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is XCQZULHRGKLITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c13-12(14)17-5-4-15-10(17)7-16-9-3-1-2-8(6-9)11(18)19/h4-5,8-9,12,16H,1-3,6-7H2,(H,18,19).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid?
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63043336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).