2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile

C14H12ClF3N2O3 — CID 56960844

IUPAC2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESCc1c(N2C(=O)O[C@H](C)[C@@H]2[C@H](O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C14H12ClF3N2O3/c1-6-9(4-3-8(5-19)10(6)15)20-11(7(2)23-13(20)22)12(21)14(16,17)18/h3-4,7,11-12,21H,1-2H3/t7-,11-,12+/m1/s1
InChIKeyAJSPBOQQLUICJK-HFKOZYHYSA-N
MW348.71 g/mol
LogP3.16
Rot. Bonds2

About 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile

2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 56960844) has the molecular formula C14H12ClF3N2O3 and a molecular weight of 348.71 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID56960844
Molecular FormulaC14H12ClF3N2O3
Molecular Weight348.71 g/mol
Exact Mass348.05
IUPAC Name2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESCc1c(N2C(=O)O[C@H](C)[C@@H]2[C@H](O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C14H12ClF3N2O3/c1-6-9(4-3-8(5-19)10(6)15)20-11(7(2)23-13(20)22)12(21)14(16,17)18/h3-4,7,11-12,21H,1-2H3/t7-,11-,12+/m1/s1
InChIKeyAJSPBOQQLUICJK-HFKOZYHYSA-N
XLogP3.16
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (CID 56960844) is 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is Cc1c(N2C(=O)O[C@H](C)[C@@H]2[C@H](O)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is AJSPBOQQLUICJK-HFKOZYHYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O3/c1-6-9(4-3-8(5-19)10(6)15)20-11(7(2)23-13(20)22)12(21)14(16,17)18/h3-4,7,11-12,21H,1-2H3/t7-,11-,12+/m1/s1.
What are the key properties of 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 348.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 56960844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).