3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid

C13H12F2N2O2 — CID 145005083

IUPAC3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid
SMILESCCCc1ncn(-c2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C13H12F2N2O2/c1-2-3-11-12(13(18)19)17(7-16-11)8-4-5-9(14)10(15)6-8/h4-7H,2-3H2,1H3,(H,18,19)
InChIKeyHSWIERHYDBCTHU-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.80
Rot. Bonds4

About 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid

3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid (PubChem CID 145005083) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid
PubChem CID145005083
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid
SMILESCCCc1ncn(-c2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C13H12F2N2O2/c1-2-3-11-12(13(18)19)17(7-16-11)8-4-5-9(14)10(15)6-8/h4-7H,2-3H2,1H3,(H,18,19)
InChIKeyHSWIERHYDBCTHU-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorophenyl)-1H-imidazole-5-carboxylic acid
CID 2474234
1-Phenyl-1H-imidazole-4-carboxylic acid
CID 23445047
Bas 01557661
CID 784642
1-(4-fluorophenyl)-1H-imidazole-4-carboxylic acid
CID 17390048
1-(3-Fluorophenyl)-1H-imidazole-4-carboxylic acid
CID 62056614
1-(2-Fluorophenyl)-1H-imidazole-4-carboxylic acid
CID 62056782
2-(methylsulfanyl)-1-phenyl-1H-imidazole-5-carboxylic acid
CID 4961976
1-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid
CID 2113884
4-chloro-1-phenyl-1H-imidazole-5-carboxylic acid
CID 45911910
1-benzyl-5-methyl-1H-imidazole-4-carboxylic acid
CID 53896861
2,5-dimethyl-1-phenyl-1H-imidazole-4-carboxylic acid
CID 54579222
6'-(2-Fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid
CID 171509462

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid (CID 145005083) is 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid is CCCc1ncn(-c2ccc(F)c(F)c2)c1C(=O)O.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid?
The InChIKey is HSWIERHYDBCTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-2-3-11-12(13(18)19)17(7-16-11)8-4-5-9(14)10(15)6-8/h4-7H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid?
3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 145005083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).