5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid

C12H9ClFNO3 — CID 117427117

IUPAC5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(F)c1ccc(-c2cc(C(=O)O)no2)c(Cl)c1
InChIInChI=1S/C12H9ClFNO3/c1-6(14)7-2-3-8(9(13)4-7)11-5-10(12(16)17)15-18-11/h2-6H,1H3,(H,16,17)
InChIKeyMQYWDDPJQRHMPW-UHFFFAOYSA-N
MW269.66 g/mol
LogP3.72
Rot. Bonds3

About 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117427117) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117427117
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Name5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(F)c1ccc(-c2cc(C(=O)O)no2)c(Cl)c1
InChIInChI=1S/C12H9ClFNO3/c1-6(14)7-2-3-8(9(13)4-7)11-5-10(12(16)17)15-18-11/h2-6H,1H3,(H,16,17)
InChIKeyMQYWDDPJQRHMPW-UHFFFAOYSA-N
XLogP3.72
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117475829
5-(2-bromo-4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487454
5-(3-hydroxy-2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117337523
5-(5-bromo-2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487455
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-[3-chloro-2-(1,1-difluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117464297
5-(2,3,4-trifluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 83810758
5-(4-methyl-2-methylsulfanylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117375884
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117427117) is 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid is CC(F)c1ccc(-c2cc(C(=O)O)no2)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is MQYWDDPJQRHMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c1-6(14)7-2-3-8(9(13)4-7)11-5-10(12(16)17)15-18-11/h2-6H,1H3,(H,16,17).
What are the key properties of 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 269.66 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117427117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).