1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid

C13H19F2N3O2 — CID 63137483

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C13H19F2N3O2/c1-2-13(11(19)20)4-3-6-17(9-13)8-10-16-5-7-18(10)12(14)15/h5,7,12H,2-4,6,8-9H2,1H3,(H,19,20)
InChIKeyABAPFPOEBHRHMV-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.36
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63137483) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID63137483
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C13H19F2N3O2/c1-2-13(11(19)20)4-3-6-17(9-13)8-10-16-5-7-18(10)12(14)15/h5,7,12H,2-4,6,8-9H2,1H3,(H,19,20)
InChIKeyABAPFPOEBHRHMV-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5H,6H,7H,8H-imidazo(1,2-a)pyridine-8-carboxylic acid
CID 47003545
5H,6H,7H,8H-imidazo(1,2-a)pyridine-6-carboxylic acid hydrochloride
CID 91663960
ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate
CID 45243309
5H,6H,7H,8H-imidazo[1,2-a]pyridine-8-carboxylic acid hydrochloride
CID 165801362
3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-piperidinecarboxylic acid
CID 72870974
2-Ethoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742905
7-[(1-Methylimidazol-2-yl)methyl]-2-(2-methylpropoxy)-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742915
2-Methoxy-7-[(1-methylimidazol-2-yl)methyl]-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118742917
7-[(1-Methylimidazol-2-yl)methyl]-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 118744424
5H,6H,7H,8H-imidazo[1,2-a]pyridine-6-carboxylic acid
CID 10820947
5-(2-Ethyl-1h-imidazol-1-yl) pentanoic acid
CID 61347134
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 43414288

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid (CID 63137483) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is ABAPFPOEBHRHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-2-13(11(19)20)4-3-6-17(9-13)8-10-16-5-7-18(10)12(14)15/h5,7,12H,2-4,6,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).