4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile

C18H16F2N2O — CID 129471230

IUPAC4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cc1
InChIInChI=1S/C18H16F2N2O/c19-14-5-6-17(20)16(7-14)18-8-15(23)11-22(18)10-13-3-1-12(9-21)2-4-13/h1-7,15,18,23H,8,10-11H2/t15-,18+/m1/s1
InChIKeyBCRACWBRSDDJGX-QAPCUYQASA-N
MW314.34 g/mol
LogP3.14
Rot. Bonds3

About 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile

4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129471230) has the molecular formula C18H16F2N2O and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129471230
Molecular FormulaC18H16F2N2O
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cc1
InChIInChI=1S/C18H16F2N2O/c19-14-5-6-17(20)16(7-14)18-8-15(23)11-22(18)10-13-3-1-12(9-21)2-4-13/h1-7,15,18,23H,8,10-11H2/t15-,18+/m1/s1
InChIKeyBCRACWBRSDDJGX-QAPCUYQASA-N
XLogP3.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
(3S,5R)-5-(2,5-difluorophenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 129398125
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
5-(2,5-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 167918948
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129397668
5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 100647104
2-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128964357
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
(3S,5S)-5-(2,5-difluorophenyl)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 100657073
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
CID 97240020

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile (CID 129471230) is 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@H](O)C[C@H]2c2cc(F)ccc2F)cc1.
What is the InChIKey of 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is BCRACWBRSDDJGX-QAPCUYQASA-N. The full InChI is InChI=1S/C18H16F2N2O/c19-14-5-6-17(20)16(7-14)18-8-15(23)11-22(18)10-13-3-1-12(9-21)2-4-13/h1-7,15,18,23H,8,10-11H2/t15-,18+/m1/s1.
What are the key properties of 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 314.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).