4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C13H8F6N2O3 — CID 87223658

IUPAC4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)OC[C@@H]2[C@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H8F6N2O3/c14-12(15,16)8-3-7(2-1-6(8)4-20)21-9(5-24-11(21)23)10(22)13(17,18)19/h1-3,9-10,22H,5H2/t9-,10+/m1/s1
InChIKeyLPHQOQIPNPHGQA-ZJUUUORDSA-N
MW354.21 g/mol
LogP2.83
Rot. Bonds2

About 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87223658) has the molecular formula C13H8F6N2O3 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87223658
Molecular FormulaC13H8F6N2O3
Molecular Weight354.21 g/mol
Exact Mass354.04
IUPAC Name4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)OC[C@@H]2[C@H](O)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H8F6N2O3/c14-12(15,16)8-3-7(2-1-6(8)4-20)21-9(5-24-11(21)23)10(22)13(17,18)19/h1-3,9-10,22H,5H2/t9-,10+/m1/s1
InChIKeyLPHQOQIPNPHGQA-ZJUUUORDSA-N
XLogP2.83
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 87223658) is 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)OC[C@@H]2[C@H](O)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LPHQOQIPNPHGQA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H8F6N2O3/c14-12(15,16)8-3-7(2-1-6(8)4-20)21-9(5-24-11(21)23)10(22)13(17,18)19/h1-3,9-10,22H,5H2/t9-,10+/m1/s1.
What are the key properties of 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 354.21 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).