4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile

C17H21FN2O2 — CID 128965415

IUPAC4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCCC1C1COCCC1O
InChIInChI=1S/C17H21FN2O2/c18-14-4-3-12(9-19)13(8-14)10-20-6-1-2-16(20)15-11-22-7-5-17(15)21/h3-4,8,15-17,21H,1-2,5-7,10-11H2
InChIKeyDXYYDORZLQRANH-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.06
Rot. Bonds3

About 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 128965415) has the molecular formula C17H21FN2O2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID128965415
Molecular FormulaC17H21FN2O2
Molecular Weight304.36 g/mol
Exact Mass304.16
IUPAC Name4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCCC1C1COCCC1O
InChIInChI=1S/C17H21FN2O2/c18-14-4-3-12(9-19)13(8-14)10-20-6-1-2-16(20)15-11-22-7-5-17(15)21/h3-4,8,15-17,21H,1-2,5-7,10-11H2
InChIKeyDXYYDORZLQRANH-UHFFFAOYSA-N
XLogP2.06
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]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

4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491594
4-fluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 64764855
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
2-[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339484
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757
2-[[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483866
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
2-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 105376720
2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129447409
(3S,4R)-3-[(2R)-1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129447297

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 128965415) is 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)cc1CN1CCCC1C1COCCC1O.
What is the InChIKey of 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is DXYYDORZLQRANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c18-14-4-3-12(9-19)13(8-14)10-20-6-1-2-16(20)15-11-22-7-5-17(15)21/h3-4,8,15-17,21H,1-2,5-7,10-11H2.
What are the key properties of 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 304.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 128965415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).