methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate

C12H17F2N3O2 — CID 78920381

IUPACmethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-19-11(18)9-3-2-5-16(7-9)8-10-15-4-6-17(10)12(13)14/h4,6,9,12H,2-3,5,7-8H2,1H3
InChIKeyBZARBJIFPJKCPN-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.66
Rot. Bonds4

About methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate

methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 78920381) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
PubChem CID78920381
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Namemethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C12H17F2N3O2/c1-19-11(18)9-3-2-5-16(7-9)8-10-15-4-6-17(10)12(13)14/h4,6,9,12H,2-3,5,7-8H2,1H3
InChIKeyBZARBJIFPJKCPN-UHFFFAOYSA-N
XLogP1.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate (CID 78920381) is methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is BZARBJIFPJKCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-19-11(18)9-3-2-5-16(7-9)8-10-15-4-6-17(10)12(13)14/h4,6,9,12H,2-3,5,7-8H2,1H3.
What are the key properties of methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 78920381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).