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

C13H12FNO3 — CID 117375396

IUPAC3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CCCF)cc2)no1
InChIInChI=1S/C13H12FNO3/c14-7-1-2-9-3-5-10(6-4-9)11-8-12(13(16)17)18-15-11/h3-6,8H,1-2,7H2,(H,16,17)
InChIKeyOTLBVYYJVMVLFI-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.94
Rot. Bonds5

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

3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117375396) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117375396
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CCCF)cc2)no1
InChIInChI=1S/C13H12FNO3/c14-7-1-2-9-3-5-10(6-4-9)11-8-12(13(16)17)18-15-11/h3-6,8H,1-2,7H2,(H,16,17)
InChIKeyOTLBVYYJVMVLFI-UHFFFAOYSA-N
XLogP2.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112571
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117401338
3-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117465659
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 70683307
3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117393461
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112585
3-(4-cycloheptylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117459623
3-[4-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453436

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117375396) is 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CCCF)cc2)no1.
What is the InChIKey of 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is OTLBVYYJVMVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-7-1-2-9-3-5-10(6-4-9)11-8-12(13(16)17)18-15-11/h3-6,8H,1-2,7H2,(H,16,17).
What are the key properties of 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117375396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).