4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile

C13H16FN3O — CID 171301034

IUPAC4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
SMILESC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C13H16FN3O/c1-9(17-6-4-16-5-7-17)12-10(8-15)2-3-11(14)13(12)18/h2-3,9,16,18H,4-7H2,1H3/t9-/m1/s1
InChIKeyNDBUHULRSOGPNU-SECBINFHSA-N
MW249.29 g/mol
LogP1.37
Rot. Bonds2

About 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile (PubChem CID 171301034) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
PubChem CID171301034
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
SMILESC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C13H16FN3O/c1-9(17-6-4-16-5-7-17)12-10(8-15)2-3-11(14)13(12)18/h2-3,9,16,18H,4-7H2,1H3/t9-/m1/s1
InChIKeyNDBUHULRSOGPNU-SECBINFHSA-N
XLogP1.37
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171301062
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
3-bromo-6-fluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299955
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile (CID 171301034) is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile is C[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.
What is the InChIKey of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
The InChIKey is NDBUHULRSOGPNU-SECBINFHSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(17-6-4-16-5-7-17)12-10(8-15)2-3-11(14)13(12)18/h2-3,9,16,18H,4-7H2,1H3/t9-/m1/s1.
What are the key properties of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile has a molecular weight of 249.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile is sourced from PubChem (CID 171301034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).