2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile

C12H9ClF2N2O2 — CID 59556948

IUPAC2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
SMILESC[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H9ClF2N2O2/c1-6-10(18)12(14,15)11(19)17(6)8-3-2-7(5-16)9(13)4-8/h2-4,6,10,18H,1H3/t6-,10+/m0/s1
InChIKeyVMIFYNGSOUKLCZ-QUBYGPBYSA-N
MW286.67 g/mol
LogP1.94
Rot. Bonds1

About 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile

2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 59556948) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID59556948
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.67 g/mol
Exact Mass286.03
IUPAC Name2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
SMILESC[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H9ClF2N2O2/c1-6-10(18)12(14,15)11(19)17(6)8-3-2-7(5-16)9(13)4-8/h2-4,6,10,18H,1H3/t6-,10+/m0/s1
InChIKeyVMIFYNGSOUKLCZ-QUBYGPBYSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile (CID 59556948) is 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile is C[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is VMIFYNGSOUKLCZ-QUBYGPBYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c1-6-10(18)12(14,15)11(19)17(6)8-3-2-7(5-16)9(13)4-8/h2-4,6,10,18H,1H3/t6-,10+/m0/s1.
What are the key properties of 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 286.67 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 59556948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).