5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile

C16H20FN3O — CID 125131027

IUPAC5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccc(F)cc2C#N)C[C@@H]1N1CCOCC1
InChIInChI=1S/C16H20FN3O/c1-12-10-20(11-16(12)19-4-6-21-7-5-19)15-3-2-14(17)8-13(15)9-18/h2-3,8,12,16H,4-7,10-11H2,1H3/t12-,16-/m0/s1
InChIKeyBAGNBZQGBLPEAN-LRDDRELGSA-N
MW289.35 g/mol
LogP1.85
Rot. Bonds2

About 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile

5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 125131027) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile
PubChem CID125131027
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccc(F)cc2C#N)C[C@@H]1N1CCOCC1
InChIInChI=1S/C16H20FN3O/c1-12-10-20(11-16(12)19-4-6-21-7-5-19)15-3-2-14(17)8-13(15)9-18/h2-3,8,12,16H,4-7,10-11H2,1H3/t12-,16-/m0/s1
InChIKeyBAGNBZQGBLPEAN-LRDDRELGSA-N
XLogP1.85
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-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

5-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)pyrazine-2-carbonitrile
CID 133485794
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
4-[1-(4-chloro-2-pyridinyl)-4-methylpyrrolidin-3-yl]morpholine
CID 136571685
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025974
5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile
CID 75445341
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
2-(3,4-dimethylpyrrolidin-1-yl)-5-fluoroaniline
CID 79189175

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile (CID 125131027) is 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile is C[C@H]1CN(c2ccc(F)cc2C#N)C[C@@H]1N1CCOCC1.
What is the InChIKey of 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is BAGNBZQGBLPEAN-LRDDRELGSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-12-10-20(11-16(12)19-4-6-21-7-5-19)15-3-2-14(17)8-13(15)9-18/h2-3,8,12,16H,4-7,10-11H2,1H3/t12-,16-/m0/s1.
What are the key properties of 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile?
5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 289.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 125131027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).