2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile

C16H22FN3O — CID 171190177

IUPAC2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
SMILESCC(C)(CO)[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1
InChIInChI=1S/C16H22FN3O/c1-16(2,11-21)15(20-7-5-19-6-8-20)12-3-4-14(17)13(9-12)10-18/h3-4,9,15,19,21H,5-8,11H2,1-2H3/t15-/m0/s1
InChIKeyMXQNMCNTRULEIM-HNNXBMFYSA-N
MW291.37 g/mol
LogP1.66
Rot. Bonds4

About 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile

2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile (PubChem CID 171190177) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
PubChem CID171190177
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
SMILESCC(C)(CO)[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1
InChIInChI=1S/C16H22FN3O/c1-16(2,11-21)15(20-7-5-19-6-8-20)12-3-4-14(17)13(9-12)10-18/h3-4,9,15,19,21H,5-8,11H2,1-2H3/t15-/m0/s1
InChIKeyMXQNMCNTRULEIM-HNNXBMFYSA-N
XLogP1.66
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179767
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189217
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171307021
(3R)-3-(1H-indol-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190618

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile (CID 171190177) is 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile is CC(C)(CO)[C@H](c1ccc(F)c(C#N)c1)N1CCNCC1.
What is the InChIKey of 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile?
The InChIKey is MXQNMCNTRULEIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-16(2,11-21)15(20-7-5-19-6-8-20)12-3-4-14(17)13(9-12)10-18/h3-4,9,15,19,21H,5-8,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile?
2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile has a molecular weight of 291.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile is sourced from PubChem (CID 171190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).