methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate

C11H17F2N3O2 — CID 62025834

IUPACmethyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1nccn1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-3-15(6-4-10(17)18-2)8-9-14-5-7-16(9)11(12)13/h5,7,11H,3-4,6,8H2,1-2H3
InChIKeyFCVGPSKKXDENDD-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.66
Rot. Bonds7

About methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate

methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate (PubChem CID 62025834) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate
PubChem CID62025834
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Namemethyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1nccn1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-3-15(6-4-10(17)18-2)8-9-14-5-7-16(9)11(12)13/h5,7,11H,3-4,6,8H2,1-2H3
InChIKeyFCVGPSKKXDENDD-UHFFFAOYSA-N
XLogP1.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Ethyl-3-methylimidazolium acetate
CID 11658353
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
1H-Imidazolium, 1-((2,2-dimethyl-1-oxopropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705437
1H-Imidazolium, 2-((hydroxyimino)methyl)-1-methyl-3-((1-oxobutoxy)methyl)-, chloride
CID 135705489
Imidazole-1-butyric acid, 2-methyl-, ethyl ester
CID 3066545
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate (CID 62025834) is methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate is CCN(CCC(=O)OC)Cc1nccn1C(F)F.
What is the InChIKey of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate?
The InChIKey is FCVGPSKKXDENDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-3-15(6-4-10(17)18-2)8-9-14-5-7-16(9)11(12)13/h5,7,11H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate?
methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate has a molecular weight of 261.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-ethylamino]propanoate is sourced from PubChem (CID 62025834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).