2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid

C11H9FN2O3 — CID 82291528

IUPAC2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN2O3/c12-7-1-3-8(4-2-7)13-5-10-14-9(6-17-10)11(15)16/h1-4,6,13H,5H2,(H,15,16)
InChIKeyHPOCUIBJRIPIJY-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.12
Rot. Bonds4

About 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid

2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 82291528) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID82291528
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CNc2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN2O3/c12-7-1-3-8(4-2-7)13-5-10-14-9(6-17-10)11(15)16/h1-4,6,13H,5H2,(H,15,16)
InChIKeyHPOCUIBJRIPIJY-UHFFFAOYSA-N
XLogP2.12
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
CID 82295165
2-(2,2-difluoropropyl)-1,3-oxazole-4-carboxylic acid
CID 130727392
N-[(4-fluorophenyl)methyl]-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
CID 3813359
2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
CID 82291027
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 106373101
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
2-(3-fluoropropylamino)-1,3-oxazole-4-carboxylic acid
CID 166178227
N-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42850775
4-[(4-tert-butyl-1,3-oxazol-2-yl)methylamino]-N,N-dimethylbenzamide
CID 138055855
2-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118471832
2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42829552
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051611

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid (CID 82291528) is 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CNc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is HPOCUIBJRIPIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-7-1-3-8(4-2-7)13-5-10-14-9(6-17-10)11(15)16/h1-4,6,13H,5H2,(H,15,16).
What are the key properties of 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid?
2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 236.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82291528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).