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

C13H10ClF3N2O2 — CID 66981111

IUPAC2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC[C@@H]2[C@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c14-9-5-8(2-1-7(9)6-18)19-10(3-4-11(19)20)12(21)13(15,16)17/h1-2,5,10,12,21H,3-4H2/t10-,12+/m1/s1
InChIKeyGIPXIANWYFSQAU-PWSUYJOCSA-N
MW318.68 g/mol
LogP2.63
Rot. Bonds2

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

2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 66981111) has the molecular formula C13H10ClF3N2O2 and a molecular weight of 318.68 g/mol. Its IUPAC name is 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
PubChem CID66981111
Molecular FormulaC13H10ClF3N2O2
Molecular Weight318.68 g/mol
Exact Mass318.04
IUPAC Name2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC[C@@H]2[C@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2O2/c14-9-5-8(2-1-7(9)6-18)19-10(3-4-11(19)20)12(21)13(15,16)17/h1-2,5,10,12,21H,3-4H2/t10-,12+/m1/s1
InChIKeyGIPXIANWYFSQAU-PWSUYJOCSA-N
XLogP2.63
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile (CID 66981111) is 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)CC[C@@H]2[C@H](O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is GIPXIANWYFSQAU-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2/c14-9-5-8(2-1-7(9)6-18)19-10(3-4-11(19)20)12(21)13(15,16)17/h1-2,5,10,12,21H,3-4H2/t10-,12+/m1/s1.
What are the key properties of 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 318.68 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 66981111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).