3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid

C9H13F2N3O2 — CID 60986889

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-13(4-2-8(15)16)6-7-12-3-5-14(7)9(10)11/h3,5,9H,2,4,6H2,1H3,(H,15,16)
InChIKeyHBCCLIWMAAMEAU-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.18
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid

3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid (PubChem CID 60986889) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
PubChem CID60986889
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c1-13(4-2-8(15)16)6-7-12-3-5-14(7)9(10)11/h3,5,9H,2,4,6H2,1H3,(H,15,16)
InChIKeyHBCCLIWMAAMEAU-UHFFFAOYSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid (CID 60986889) is 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
The InChIKey is HBCCLIWMAAMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-13(4-2-8(15)16)6-7-12-3-5-14(7)9(10)11/h3,5,9H,2,4,6H2,1H3,(H,15,16).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid?
3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 60986889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).