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

C9H13F2N3O2 — CID 62638527

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16)13(2)5-7-12-3-4-14(7)9(10)11/h3-4,6,9H,5H2,1-2H3,(H,15,16)
InChIKeyGCCLCZPLMIWEKB-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.18
Rot. Bonds5

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid (PubChem CID 62638527) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
PubChem CID62638527
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-6(8(15)16)13(2)5-7-12-3-4-14(7)9(10)11/h3-4,6,9H,5H2,1-2H3,(H,15,16)
InChIKeyGCCLCZPLMIWEKB-UHFFFAOYSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Imidazole-1-acetic acid
CID 656129
1-methyl-1H-imidazole-2-carboxylic acid
CID 557678
(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
1-Propylimidazole-2-carboxylic acid
CID 64137870
1-isopropyl-1H-imidazole-2-carboxylic acid
CID 55252644
1-Cyclobutyl-1H-imidazole-2-carboxylic acid
CID 83873455
1-Isobutyl-1H-imidazole-2-carboxylic acid
CID 55252646
1-Butan-2-ylimidazole-2-carboxylic acid
CID 55254591
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1,3-Dimethylimidazolium-2-carboxylate
CID 11513760

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid (CID 62638527) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
The InChIKey is GCCLCZPLMIWEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-6(8(15)16)13(2)5-7-12-3-4-14(7)9(10)11/h3-4,6,9H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 62638527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).