2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid

C12H9F4NO4 — CID 54282191

IUPAC2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid
SMILESO=C(O)CC1OCN(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C12H9F4NO4/c13-8-2-1-6(3-7(8)12(14,15)16)17-5-21-9(11(17)20)4-10(18)19/h1-3,9H,4-5H2,(H,18,19)
InChIKeyRRNZGGFTCCWDND-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.01
Rot. Bonds3

About 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid

2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid (PubChem CID 54282191) has the molecular formula C12H9F4NO4 and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid
PubChem CID54282191
Molecular FormulaC12H9F4NO4
Molecular Weight307.20 g/mol
Exact Mass307.05
IUPAC Name2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid
SMILESO=C(O)CC1OCN(c2ccc(F)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C12H9F4NO4/c13-8-2-1-6(3-7(8)12(14,15)16)17-5-21-9(11(17)20)4-10(18)19/h1-3,9H,4-5H2,(H,18,19)
InChIKeyRRNZGGFTCCWDND-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 10857735
(3R)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 11086032
5-(2-Hydroxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 15158309
(5S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxylic acid
CID 16094462
[1-[3,5-Bis(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] hydrogen carbonate
CID 21655875
Ethyl 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]acetate
CID 54281327
2-[3-[4-Fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetyl chloride
CID 57102164
(3S)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 57267486
(R)-2-acetoxy-2-((R)-4-(3,5-bis(trifluoromethyl)phenyl)-3-oxomorpholin-2-yl)acetic acid
CID 58181384
(R)-2-acetoxy-2-((R)-3-oxo-4-(4-(trifluoromethyl)phenyl)morpholin-2-yl)acetic acid
CID 58181429
5-Ethyl-3-(4-fluoro-3-methylphenyl)-1,3-oxazolidin-4-one
CID 58466099
2-[4-Oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]acetic acid
CID 66792688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid (CID 54282191) is 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid is O=C(O)CC1OCN(c2ccc(F)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid?
The InChIKey is RRNZGGFTCCWDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO4/c13-8-2-1-6(3-7(8)12(14,15)16)17-5-21-9(11(17)20)4-10(18)19/h1-3,9H,4-5H2,(H,18,19).
What are the key properties of 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid?
2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid has a molecular weight of 307.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 54282191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).