methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate

C9H12F3N3O2 — CID 178144000

IUPACmethyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
SMILESCOC(=O)CNCc1cncn1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-17-8(16)4-13-2-7-3-14-6-15(7)5-9(10,11)12/h3,6,13H,2,4-5H2,1H3
InChIKeyIPGCGRKWQJTBMQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.71
Rot. Bonds5

About methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate

methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate (PubChem CID 178144000) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
PubChem CID178144000
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate
SMILESCOC(=O)CNCc1cncn1CC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-17-8(16)4-13-2-7-3-14-6-15(7)5-9(10,11)12/h3,6,13H,2,4-5H2,1H3
InChIKeyIPGCGRKWQJTBMQ-UHFFFAOYSA-N
XLogP0.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate with MolForge

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Related Compounds

tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
N-[[3-(2-methoxy-2-methylpropyl)imidazol-4-yl]methyl]ethanamine
CID 104766869
5-(chloromethyl)-1-(2,2,2-trifluoroethyl)imidazole
CID 66149167
N-[[3-(2,2-dimethylbutyl)imidazol-4-yl]methyl]ethanamine
CID 103466378
N-propan-2-yl-2-[(3-propylimidazol-4-yl)methylamino]acetamide
CID 66132937
N-[(3-ethylimidazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 115516463
N-[(3-ethylimidazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 66133618
3-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 175885239
ethyl 2-[(3-propan-2-ylimidazol-4-yl)methylamino]acetate
CID 66132120
2-[3-(2,2-difluoropropyl)imidazol-4-yl]acetic acid
CID 84672043
2-[5-[(2-methoxyethylamino)methyl]imidazol-1-yl]-N,N-dimethylacetamide
CID 66146309
5-[(3-ethylimidazol-4-yl)methylamino]pentanamide
CID 106233413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
The IUPAC name of methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate (CID 178144000) is methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
The canonical SMILES for methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate is COC(=O)CNCc1cncn1CC(F)(F)F.
What is the InChIKey of methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
The InChIKey is IPGCGRKWQJTBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-17-8(16)4-13-2-7-3-14-6-15(7)5-9(10,11)12/h3,6,13H,2,4-5H2,1H3.
What are the key properties of methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate?
methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate has a molecular weight of 251.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methylamino]acetate is sourced from PubChem (CID 178144000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).