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

C12H17F2N3O2 — CID 62689602

IUPAC2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c13-12(14)17-5-3-15-10(17)8-16-4-1-2-9(7-16)6-11(18)19/h3,5,9,12H,1-2,4,6-8H2,(H,18,19)
InChIKeySKOSBSNLUMOVLW-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.96
Rot. Bonds5

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

2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid (PubChem CID 62689602) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid
PubChem CID62689602
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c13-12(14)17-5-3-15-10(17)8-16-4-1-2-9(7-16)6-11(18)19/h3,5,9,12H,1-2,4,6-8H2,(H,18,19)
InChIKeySKOSBSNLUMOVLW-UHFFFAOYSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid (CID 62689602) is 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid?
The InChIKey is SKOSBSNLUMOVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c13-12(14)17-5-3-15-10(17)8-16-4-1-2-9(7-16)6-11(18)19/h3,5,9,12H,1-2,4,6-8H2,(H,18,19).
What are the key properties of 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid?
2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 62689602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).