ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate

C13H20F2N4O2 — CID 43244198

IUPACethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C13H20F2N4O2/c1-2-21-13(20)18-6-3-10(4-7-18)17-9-11-16-5-8-19(11)12(14)15/h5,8,10,12,17H,2-4,6-7,9H2,1H3
InChIKeyDONFECPXQWBUOT-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.99
Rot. Bonds5

About ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate

ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate (PubChem CID 43244198) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
PubChem CID43244198
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Nameethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C13H20F2N4O2/c1-2-21-13(20)18-6-3-10(4-7-18)17-9-11-16-5-8-19(11)12(14)15/h5,8,10,12,17H,2-4,6-7,9H2,1H3
InChIKeyDONFECPXQWBUOT-UHFFFAOYSA-N
XLogP1.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate (CID 43244198) is ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2nccn2C(F)F)CC1.
What is the InChIKey of ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is DONFECPXQWBUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-2-21-13(20)18-6-3-10(4-7-18)17-9-11-16-5-8-19(11)12(14)15/h5,8,10,12,17H,2-4,6-7,9H2,1H3.
What are the key properties of ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 43244198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).