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

C13H10ClF3N2O3 — CID 56959126

IUPAC2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESC[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O3/c1-6-10(11(20)13(15,16)17)19(12(21)22-6)8-3-2-7(5-18)9(14)4-8/h2-4,6,10-11,20H,1H3/t6-,10-,11+/m1/s1
InChIKeyGHAJKXVXLNSRDU-PFZYVWIYSA-N
MW334.68 g/mol
LogP2.85
Rot. Bonds2

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

2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 56959126) has the molecular formula C13H10ClF3N2O3 and a molecular weight of 334.68 g/mol. Its IUPAC name is 2-chloro-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-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID56959126
Molecular FormulaC13H10ClF3N2O3
Molecular Weight334.68 g/mol
Exact Mass334.03
IUPAC Name2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
SMILESC[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O3/c1-6-10(11(20)13(15,16)17)19(12(21)22-6)8-3-2-7(5-18)9(14)4-8/h2-4,6,10-11,20H,1H3/t6-,10-,11+/m1/s1
InChIKeyGHAJKXVXLNSRDU-PFZYVWIYSA-N
XLogP2.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-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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Related Compounds

2-chloro-4-[(4R,5S)-5-methyl-2-oxo-4-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-1,3-oxazolidin-3-yl]benzonitrile
CID 67130082
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
2-chloro-4-[(4R)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960838
2-chloro-4-[2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 67130087
2-chloro-4-[(4S)-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 56960839
3-methyl-4-[(4S,5R)-5-methyl-2-oxo-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 56958982
2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 66981111
2-chloro-4-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 90959288
2-chloro-4-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 89483294
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
CID 143759878
4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56961126
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891

Frequently Asked Questions

What is the IUPAC name of 2-chloro-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-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile (CID 56959126) is 2-chloro-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-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-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is C[C@H]1OC(=O)N(c2ccc(C#N)c(Cl)c2)[C@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is GHAJKXVXLNSRDU-PFZYVWIYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O3/c1-6-10(11(20)13(15,16)17)19(12(21)22-6)8-3-2-7(5-18)9(14)4-8/h2-4,6,10-11,20H,1H3/t6-,10-,11+/m1/s1.
What are the key properties of 2-chloro-4-[(4S,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-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 334.68 g/mol, XLogP of 2.85, 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,5R)-5-methyl-2-oxo-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 56959126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).