2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid

C12H14FN3O2 — CID 82244971

IUPAC2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid
SMILESCC(Nc1ccc(C2=NCCN2)cc1F)C(=O)O
InChIInChI=1S/C12H14FN3O2/c1-7(12(17)18)16-10-3-2-8(6-9(10)13)11-14-4-5-15-11/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyIRBQPQFERWZYHS-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.06
Rot. Bonds4

About 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid

2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid (PubChem CID 82244971) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid
PubChem CID82244971
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid
SMILESCC(Nc1ccc(C2=NCCN2)cc1F)C(=O)O
InChIInChI=1S/C12H14FN3O2/c1-7(12(17)18)16-10-3-2-8(6-9(10)13)11-14-4-5-15-11/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)(H,17,18)
InChIKeyIRBQPQFERWZYHS-UHFFFAOYSA-N
XLogP1.06
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid?
The IUPAC name of 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid (CID 82244971) is 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid.
What is the SMILES notation for 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid?
The canonical SMILES for 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid is CC(Nc1ccc(C2=NCCN2)cc1F)C(=O)O.
What is the InChIKey of 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid?
The InChIKey is IRBQPQFERWZYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-7(12(17)18)16-10-3-2-8(6-9(10)13)11-14-4-5-15-11/h2-3,6-7,16H,4-5H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid?
2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-fluoroanilino]propanoic acid is sourced from PubChem (CID 82244971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).