5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid

C12H11FN2O3 — CID 67127742

IUPAC5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid
SMILESCN(C)c1cc(-c2ocnc2C(=O)O)ccc1F
InChIInChI=1S/C12H11FN2O3/c1-15(2)9-5-7(3-4-8(9)13)11-10(12(16)17)14-6-18-11/h3-6H,1-2H3,(H,16,17)
InChIKeyJOEHGVJZMLKSEG-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.24
Rot. Bonds3

About 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid

5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67127742) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID67127742
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid
SMILESCN(C)c1cc(-c2ocnc2C(=O)O)ccc1F
InChIInChI=1S/C12H11FN2O3/c1-15(2)9-5-7(3-4-8(9)13)11-10(12(16)17)14-6-18-11/h3-6H,1-2H3,(H,16,17)
InChIKeyJOEHGVJZMLKSEG-UHFFFAOYSA-N
XLogP2.24
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid (CID 67127742) is 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid is CN(C)c1cc(-c2ocnc2C(=O)O)ccc1F.
What is the InChIKey of 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is JOEHGVJZMLKSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-15(2)9-5-7(3-4-8(9)13)11-10(12(16)17)14-6-18-11/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-4-fluorophenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).