5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid

C6H6FNO3 — CID 84764056

IUPAC5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)oc1CF
InChIInChI=1S/C6H6FNO3/c1-3-4(2-7)11-5(8-3)6(9)10/h2H2,1H3,(H,9,10)
InChIKeyWHVXXTFZADXNJC-UHFFFAOYSA-N
MW159.12 g/mol
LogP1.15
Rot. Bonds2

About 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid

5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid (PubChem CID 84764056) has the molecular formula C6H6FNO3 and a molecular weight of 159.12 g/mol. Its IUPAC name is 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
PubChem CID84764056
Molecular FormulaC6H6FNO3
Molecular Weight159.12 g/mol
Exact Mass159.03
IUPAC Name5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)oc1CF
InChIInChI=1S/C6H6FNO3/c1-3-4(2-7)11-5(8-3)6(9)10/h2H2,1H3,(H,9,10)
InChIKeyWHVXXTFZADXNJC-UHFFFAOYSA-N
XLogP1.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid (CID 84764056) is 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid is Cc1nc(C(=O)O)oc1CF.
What is the InChIKey of 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
The InChIKey is WHVXXTFZADXNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO3/c1-3-4(2-7)11-5(8-3)6(9)10/h2H2,1H3,(H,9,10).
What are the key properties of 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid has a molecular weight of 159.12 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 84764056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).