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

C9H13F2N3O2 — CID 61499596

IUPACmethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16-2)13-5-7-12-3-4-14(7)9(10)11/h3-4,6,9,13H,5H2,1-2H3
InChIKeyDTGFCKFSXNPIJZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.93
Rot. Bonds5

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

methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate (PubChem CID 61499596) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate
PubChem CID61499596
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Namemethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16-2)13-5-7-12-3-4-14(7)9(10)11/h3-4,6,9,13H,5H2,1-2H3
InChIKeyDTGFCKFSXNPIJZ-UHFFFAOYSA-N
XLogP0.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-3-methylimidazolium (S)-2-aminopropionate
CID 55270442
methyl (2S)-2-(imidazole-1-carbonylamino)propanoate
CID 44306017
1-(1-Methoxy-1-oxopropan-2-yl)imidazole-2-carboxylic acid
CID 168269993
Ethylmethylimidazolium trifluoroacetate
CID 66717949
1-Ethyl-2-methylimidazolium trifluoroacetate
CID 122444907
Ethyl 2-[2-(trifluoromethyl)imidazol-1-yl]acetate
CID 12699993
Ethyl (2-methyl-1H-imidazol-1-yl)acetate
CID 28940035
3-(2-Methoxyethyl)-1-methyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 72022858
methyl (1-methyl-2-oxo-2-{[(1-propyl-1H-imidazol-2-yl)methyl]amino}ethyl)carbamate
CID 91759966
(2S)-2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]-N-propan-2-ylpropanamide
CID 95249762
methyl (2S)-2-cyclopropyl-2-[(1-ethylimidazol-2-yl)methylamino]acetate
CID 99778948
Methyl 2-[butan-2-yl-[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 121521047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate?
The IUPAC name of methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate (CID 61499596) is methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate is COC(=O)C(C)NCc1nccn1C(F)F.
What is the InChIKey of methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate?
The InChIKey is DTGFCKFSXNPIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-6(8(15)16-2)13-5-7-12-3-4-14(7)9(10)11/h3-4,6,9,13H,5H2,1-2H3.
What are the key properties of methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate?
methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate has a molecular weight of 233.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]propanoate is sourced from PubChem (CID 61499596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).