2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid

C12H10FNO3 — CID 82291027

IUPAC2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CCc2cccc(F)c2)n1
InChIInChI=1S/C12H10FNO3/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyUPCJPXGJUNPKKB-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.30
Rot. Bonds4

About 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid

2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 82291027) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID82291027
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CCc2cccc(F)c2)n1
InChIInChI=1S/C12H10FNO3/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyUPCJPXGJUNPKKB-UHFFFAOYSA-N
XLogP2.30
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42681143
6-[2-(3-fluorophenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 43566561
N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157138
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627870
N-[(3-fluorophenyl)methyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide
CID 26392971
4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82481139
6-[[(3-fluorophenyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904432
2-[(4-fluoroanilino)methyl]-1,3-oxazole-4-carboxylic acid
CID 82291528
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid (CID 82291027) is 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CCc2cccc(F)c2)n1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is UPCJPXGJUNPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16).
What are the key properties of 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 235.21 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82291027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).