3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid

C12H16F2N2O2 — CID 114224213

IUPAC3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H16F2N2O2/c1-8-15-6-10(11(17)18)16(8)7-9-3-2-4-12(13,14)5-9/h6,9H,2-5,7H2,1H3,(H,17,18)
InChIKeyCOZVXMGGZWRMIY-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.72
Rot. Bonds3

About 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid

3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 114224213) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID114224213
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H16F2N2O2/c1-8-15-6-10(11(17)18)16(8)7-9-3-2-4-12(13,14)5-9/h6,9H,2-5,7H2,1H3,(H,17,18)
InChIKeyCOZVXMGGZWRMIY-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-1H-imidazole-4-carboxylic acid
CID 3011561
2-cyclohexyl-1H-imidazole-4-carboxylic acid
CID 3011562
1,2-Dimethyl-1H-imidazole-5-carboxylic acid
CID 23361873
5H,6H,7H,8H-imidazo(1,2-a)pyridine-2-carboxylic acid hydrochloride
CID 66824378
5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid hydrochloride
CID 75525933
5-Methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylic acid
CID 83828191
1,2-dimethyl-1H-imidazole-5-carboxylic acid hydrochloride
CID 86812452
2-(difluoromethyl)-1-methyl-1H-imidazole-4-carboxylic acid
CID 137940810
1,2-dimethyl-1H-imidazole-4-carboxylic acid hydrochloride
CID 155943791
1-(2,2,2-Trifluoroethyl)-1H-imidazole-4-carboxylic acid
CID 83484377
5-methyl-5H,6H,7H,8H-imidazo(1,2-a)pyridine-2-carboxylic acid
CID 83683608
6-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-2-carboxylic acid hydrochloride
CID 126838156

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid (CID 114224213) is 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1CC1CCCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is COZVXMGGZWRMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-8-15-6-10(11(17)18)16(8)7-9-3-2-4-12(13,14)5-9/h6,9H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid?
3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclohexyl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 114224213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).