3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile

C16H22FN3O — CID 100838927

IUPAC3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESC[C@H](O)CN1CCN(Cc2ccc(C#N)cc2F)C[C@@H]1C
InChIInChI=1S/C16H22FN3O/c1-12-9-19(5-6-20(12)10-13(2)21)11-15-4-3-14(8-18)7-16(15)17/h3-4,7,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyDOJOWIBBFCGXRZ-STQMWFEESA-N
MW291.37 g/mol
LogP1.58
Rot. Bonds4

About 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile

3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 100838927) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID100838927
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESC[C@H](O)CN1CCN(Cc2ccc(C#N)cc2F)C[C@@H]1C
InChIInChI=1S/C16H22FN3O/c1-12-9-19(5-6-20(12)10-13(2)21)11-15-4-3-14(8-18)7-16(15)17/h3-4,7,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyDOJOWIBBFCGXRZ-STQMWFEESA-N
XLogP1.58
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 154747934
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 98763722
2-[[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 98763904
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312459
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
CID 95766599
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile (CID 100838927) is 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile is C[C@H](O)CN1CCN(Cc2ccc(C#N)cc2F)C[C@@H]1C.
What is the InChIKey of 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is DOJOWIBBFCGXRZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H22FN3O/c1-12-9-19(5-6-20(12)10-13(2)21)11-15-4-3-14(8-18)7-16(15)17/h3-4,7,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 291.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 100838927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).