4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid

C9H13F2N3O2 — CID 43473335

IUPAC4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c10-9(11)14-5-4-13-7(14)6-12-3-1-2-8(15)16/h4-5,9,12H,1-3,6H2,(H,15,16)
InChIKeyLNWINXWKBQMDIV-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.23
Rot. Bonds7

About 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid

4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid (PubChem CID 43473335) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
PubChem CID43473335
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1nccn1C(F)F
InChIInChI=1S/C9H13F2N3O2/c10-9(11)14-5-4-13-7(14)6-12-3-1-2-8(15)16/h4-5,9,12H,1-3,6H2,(H,15,16)
InChIKeyLNWINXWKBQMDIV-UHFFFAOYSA-N
XLogP1.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid?
The IUPAC name of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid (CID 43473335) is 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid?
The canonical SMILES for 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid is O=C(O)CCCNCc1nccn1C(F)F.
What is the InChIKey of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid?
The InChIKey is LNWINXWKBQMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c10-9(11)14-5-4-13-7(14)6-12-3-1-2-8(15)16/h4-5,9,12H,1-3,6H2,(H,15,16).
What are the key properties of 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid?
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 43473335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).