ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate

C12H19F2N3O2 — CID 55207445

IUPACethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1nccn1C(F)F)C(C)C
InChIInChI=1S/C12H19F2N3O2/c1-4-19-11(18)8-16(9(2)3)7-10-15-5-6-17(10)12(13)14/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyNBXAXGXEYXDYIY-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.05
Rot. Bonds7

About ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate

ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate (PubChem CID 55207445) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate
PubChem CID55207445
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nameethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(Cc1nccn1C(F)F)C(C)C
InChIInChI=1S/C12H19F2N3O2/c1-4-19-11(18)8-16(9(2)3)7-10-15-5-6-17(10)12(13)14/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyNBXAXGXEYXDYIY-UHFFFAOYSA-N
XLogP2.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

ethyl 2-(1H-imidazol-1-yl)acetate
CID 3798501
ethyl 1-methyl-1H-imidazole-2-carboxylate
CID 4261883
1-isopropyl-1H-imidazole-2-carboxylic acid
CID 55252644
2-Imidazol-1-ylbutyl acetate
CID 44410441
1-Butan-2-ylimidazole-2-carboxylic acid
CID 55254591
Methyl 1H-imidazol-1-ylacetate
CID 557332
1-(Oxetan-3-yl)imidazole-2-carboxylic acid
CID 84731726
1-(2-Methoxyethyl)-1H-imidazole-2-carboxylic acid
CID 86276936
tert-butyl 2-(2-formyl-1H-imidazol-1-yl)acetate
CID 58291458
1-(1-Methoxy-1-oxopropan-2-yl)imidazole-2-carboxylic acid
CID 168269993
(1-Ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
CID 57454856
2-(3-Methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
CID 87455733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate (CID 55207445) is ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate is CCOC(=O)CN(Cc1nccn1C(F)F)C(C)C.
What is the InChIKey of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate?
The InChIKey is NBXAXGXEYXDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-4-19-11(18)8-16(9(2)3)7-10-15-5-6-17(10)12(13)14/h5-6,9,12H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate?
ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate has a molecular weight of 275.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 55207445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).