4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile

C19H16F2N2O2 — CID 128990018

IUPAC4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CC(O)CC2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H16F2N2O2/c20-16-6-5-14(8-17(16)21)18-9-15(24)11-23(18)19(25)7-12-1-3-13(10-22)4-2-12/h1-6,8,15,18,24H,7,9,11H2
InChIKeyKWHWZNFGBIFLMY-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.71
Rot. Bonds3

About 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile

4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 128990018) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID128990018
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CC(O)CC2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H16F2N2O2/c20-16-6-5-14(8-17(16)21)18-9-15(24)11-23(18)19(25)7-12-1-3-13(10-22)4-2-12/h1-6,8,15,18,24H,7,9,11H2
InChIKeyKWHWZNFGBIFLMY-UHFFFAOYSA-N
XLogP2.71
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile (CID 128990018) is 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CC(O)CC2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is KWHWZNFGBIFLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c20-16-6-5-14(8-17(16)21)18-9-15(24)11-23(18)19(25)7-12-1-3-13(10-22)4-2-12/h1-6,8,15,18,24H,7,9,11H2.
What are the key properties of 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 342.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 128990018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).