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

C12H8ClF3N2O3 — CID 56960839

IUPAC2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)OC[C@H]2[C@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8ClF3N2O3/c13-8-3-7(2-1-6(8)4-17)18-9(5-21-11(18)20)10(19)12(14,15)16/h1-3,9-10,19H,5H2/t9-,10-/m0/s1
InChIKeyOCLUFVULSBZQOP-UWVGGRQHSA-N
MW320.65 g/mol
LogP2.46
Rot. Bonds2

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

2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 56960839) has the molecular formula C12H8ClF3N2O3 and a molecular weight of 320.65 g/mol. Its IUPAC name is 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID56960839
Molecular FormulaC12H8ClF3N2O3
Molecular Weight320.65 g/mol
Exact Mass320.02
IUPAC Name2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)OC[C@H]2[C@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8ClF3N2O3/c13-8-3-7(2-1-6(8)4-17)18-9(5-21-11(18)20)10(19)12(14,15)16/h1-3,9-10,19H,5H2/t9-,10-/m0/s1
InChIKeyOCLUFVULSBZQOP-UWVGGRQHSA-N
XLogP2.46
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.65
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (CID 56960839) is 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is N#Cc1ccc(N2C(=O)OC[C@H]2[C@H](O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is OCLUFVULSBZQOP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3/c13-8-3-7(2-1-6(8)4-17)18-9(5-21-11(18)20)10(19)12(14,15)16/h1-3,9-10,19H,5H2/t9-,10-/m0/s1.
What are the key properties of 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 320.65 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 56960839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).