tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate

C12H19F2N3O2 — CID 87013836

IUPACtert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1nccn1C(F)F
InChIInChI=1S/C12H19F2N3O2/c1-12(2,3)19-10(18)8-16(4)7-9-15-5-6-17(9)11(13)14/h5-6,11H,7-8H2,1-4H3
InChIKeyZGYOVHLBNHBZMJ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate

tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate (PubChem CID 87013836) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
PubChem CID87013836
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nametert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1nccn1C(F)F
InChIInChI=1S/C12H19F2N3O2/c1-12(2,3)19-10(18)8-16(4)7-9-15-5-6-17(9)11(13)14/h5-6,11H,7-8H2,1-4H3
InChIKeyZGYOVHLBNHBZMJ-UHFFFAOYSA-N
XLogP2.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate (CID 87013836) is tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1nccn1C(F)F.
What is the InChIKey of tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate?
The InChIKey is ZGYOVHLBNHBZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-12(2,3)19-10(18)8-16(4)7-9-15-5-6-17(9)11(13)14/h5-6,11H,7-8H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate?
tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate has a molecular weight of 275.30 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 tert-butyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate is sourced from PubChem (CID 87013836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).