3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile

C14H16F2N2O2 — CID 128978274

IUPAC3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESCOC[C@@H]1C[C@@H](OC)CN1c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H16F2N2O2/c1-19-8-10-5-11(20-2)7-18(10)14-12(15)3-9(6-17)4-13(14)16/h3-4,10-11H,5,7-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyJPVBKFUUZSRIBS-WDEREUQCSA-N
MW282.29 g/mol
LogP2.08
Rot. Bonds4

About 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile

3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 128978274) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID128978274
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESCOC[C@@H]1C[C@@H](OC)CN1c1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H16F2N2O2/c1-19-8-10-5-11(20-2)7-18(10)14-12(15)3-9(6-17)4-13(14)16/h3-4,10-11H,5,7-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyJPVBKFUUZSRIBS-WDEREUQCSA-N
XLogP2.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile
CID 154756702
2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 128978159
5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982340
4-(2-azabicyclo[2.2.1]heptan-2-yl)-3,5-difluorobenzonitrile
CID 78988271
2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128978208
3,5-difluoro-4-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 81294710
4-(2,5-dimethylmorpholin-4-yl)-3,5-difluorobenzonitrile
CID 81283111
2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 128978294
(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975195
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
4-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 115963662
1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81293407

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile (CID 128978274) is 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile is COC[C@@H]1C[C@@H](OC)CN1c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is JPVBKFUUZSRIBS-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-19-8-10-5-11(20-2)7-18(10)14-12(15)3-9(6-17)4-13(14)16/h3-4,10-11H,5,7-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile?
3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 282.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 128978274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).