3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid

C13H19F2N3O2 — CID 62216163

IUPAC3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c14-13(15)18-8-5-16-11(18)9-17-6-3-10(4-7-17)1-2-12(19)20/h5,8,10,13H,1-4,6-7,9H2,(H,19,20)
InChIKeyJJVMIDSLDOZJBB-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.36
Rot. Bonds6

About 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid

3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid (PubChem CID 62216163) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid
PubChem CID62216163
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c14-13(15)18-8-5-16-11(18)9-17-6-3-10(4-7-17)1-2-12(19)20/h5,8,10,13H,1-4,6-7,9H2,(H,19,20)
InChIKeyJJVMIDSLDOZJBB-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid (CID 62216163) is 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid?
The InChIKey is JJVMIDSLDOZJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c14-13(15)18-8-5-16-11(18)9-17-6-3-10(4-7-17)1-2-12(19)20/h5,8,10,13H,1-4,6-7,9H2,(H,19,20).
What are the key properties of 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid?
3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62216163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).