1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C10H12F4N4O3 — CID 106294785

IUPAC1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCC(F)(F)C(F)F
InChIInChI=1S/C10H12F4N4O3/c11-8(12)10(13,14)4-16-9(21)15-1-2-18-3-6(7(19)20)17-5-18/h3,5,8H,1-2,4H2,(H,19,20)(H2,15,16,21)
InChIKeyHRCSHLYMHQIFTE-UHFFFAOYSA-N
MW312.22 g/mol
LogP0.78
Rot. Bonds7

About 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 106294785) has the molecular formula C10H12F4N4O3 and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID106294785
Molecular FormulaC10H12F4N4O3
Molecular Weight312.22 g/mol
Exact Mass312.08
IUPAC Name1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCC(F)(F)C(F)F
InChIInChI=1S/C10H12F4N4O3/c11-8(12)10(13,14)4-16-9(21)15-1-2-18-3-6(7(19)20)17-5-18/h3,5,8H,1-2,4H2,(H,19,20)(H2,15,16,21)
InChIKeyHRCSHLYMHQIFTE-UHFFFAOYSA-N
XLogP0.78
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-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

Related Compounds

Imidazole-4-carboxylic acid
CID 14080
1-methyl-1H-imidazole-4-carboxylic acid
CID 541509
1-methyl-1H-imidazole-5-carboxylic acid
CID 2773507
2-Amino-1H-imidazole-5-carboxylic acid
CID 541782
1-Ethylimidazole-4-carboxylic acid
CID 15047453
1,2-Dimethyl-1H-imidazole-5-carboxylic acid
CID 23361873
1-Propyl-1H-imidazole-5-carboxylic acid
CID 45082087
1-cyclopropyl-1H-imidazole-5-carboxylic acid
CID 66162091
1-(propan-2-yl)-1H-imidazole-4-carboxylic acid hydrochloride
CID 86276951
1,2-dimethyl-1H-imidazole-5-carboxylic acid hydrochloride
CID 86812452
5H,6H,7H,8H-imidazo(1,2-a)pyrimidine-3-carboxylic acid
CID 136305482
2-(difluoromethyl)-1-methyl-1H-imidazole-4-carboxylic acid
CID 137940810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 106294785) is 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)NCC(F)(F)C(F)F.
What is the InChIKey of 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is HRCSHLYMHQIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N4O3/c11-8(12)10(13,14)4-16-9(21)15-1-2-18-3-6(7(19)20)17-5-18/h3,5,8H,1-2,4H2,(H,19,20)(H2,15,16,21).
What are the key properties of 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 312.22 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106294785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).