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

C13H19F2N3O2 — CID 60718616

IUPACethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C13H19F2N3O2/c1-2-20-12(19)10-4-3-6-17(8-10)9-11-16-5-7-18(11)13(14)15/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyJCPVYEOZASCPSQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.05
Rot. Bonds5

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

ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 60718616) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
PubChem CID60718616
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nameethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2nccn2C(F)F)C1
InChIInChI=1S/C13H19F2N3O2/c1-2-20-12(19)10-4-3-6-17(8-10)9-11-16-5-7-18(11)13(14)15/h5,7,10,13H,2-4,6,8-9H2,1H3
InChIKeyJCPVYEOZASCPSQ-UHFFFAOYSA-N
XLogP2.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate (CID 60718616) is ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2nccn2C(F)F)C1.
What is the InChIKey of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is JCPVYEOZASCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-2-20-12(19)10-4-3-6-17(8-10)9-11-16-5-7-18(11)13(14)15/h5,7,10,13H,2-4,6,8-9H2,1H3.
What are the key properties of ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 60718616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).