3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C10H7ClFNO3 — CID 19863008

IUPAC3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(F)c(Cl)c2)=NO1
InChIInChI=1S/C10H7ClFNO3/c11-6-3-5(1-2-7(6)12)8-4-9(10(14)15)16-13-8/h1-3,9H,4H2,(H,14,15)
InChIKeyHCCAEROYRIYPHG-UHFFFAOYSA-N
MW243.62 g/mol
LogP2.06
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 19863008) has the molecular formula C10H7ClFNO3 and a molecular weight of 243.62 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID19863008
Molecular FormulaC10H7ClFNO3
Molecular Weight243.62 g/mol
Exact Mass243.01
IUPAC Name3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(F)c(Cl)c2)=NO1
InChIInChI=1S/C10H7ClFNO3/c11-6-3-5(1-2-7(6)12)8-4-9(10(14)15)16-13-8/h1-3,9H,4H2,(H,14,15)
InChIKeyHCCAEROYRIYPHG-UHFFFAOYSA-N
XLogP2.06
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 19863008) is 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2ccc(F)c(Cl)c2)=NO1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is HCCAEROYRIYPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO3/c11-6-3-5(1-2-7(6)12)8-4-9(10(14)15)16-13-8/h1-3,9H,4H2,(H,14,15).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 243.62 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 19863008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).