2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile

C18H16F2N2O — CID 129447203

IUPAC2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N2O/c19-16-6-5-12(7-17(16)20)18-8-15(23)11-22(18)10-14-4-2-1-3-13(14)9-21/h1-7,15,18,23H,8,10-11H2/t15-,18+/m1/s1
InChIKeyRZCKYPHUZDLKRM-QAPCUYQASA-N
MW314.34 g/mol
LogP3.14
Rot. Bonds3

About 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile

2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129447203) has the molecular formula C18H16F2N2O and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129447203
Molecular FormulaC18H16F2N2O
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N2O/c19-16-6-5-12(7-17(16)20)18-8-15(23)11-22(18)10-14-4-2-1-3-13(14)9-21/h1-7,15,18,23H,8,10-11H2/t15-,18+/m1/s1
InChIKeyRZCKYPHUZDLKRM-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

5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
(3S,5S)-1-[(1-cyclopentylpyrazol-3-yl)methyl]-5-(3,4-difluorophenyl)pyrrolidin-3-ol
CID 129350541
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
5-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 129350963
4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 100675776
(3S,5R)-5-(3,4-difluorophenyl)-1-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 129345950
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile (CID 129447203) is 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is RZCKYPHUZDLKRM-QAPCUYQASA-N. The full InChI is InChI=1S/C18H16F2N2O/c19-16-6-5-12(7-17(16)20)18-8-15(23)11-22(18)10-14-4-2-1-3-13(14)9-21/h1-7,15,18,23H,8,10-11H2/t15-,18+/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
2-[[(2S,4R)-2-(3,4-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 2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129447203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).