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

C15H20FN3O — CID 171301062

IUPAC4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
SMILESCCC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C15H20FN3O/c1-2-3-13(19-8-6-18-7-9-19)14-11(10-17)4-5-12(16)15(14)20/h4-5,13,18,20H,2-3,6-9H2,1H3/t13-/m1/s1
InChIKeyYDDBWUSNWAGEMX-CYBMUJFWSA-N
MW277.34 g/mol
LogP2.15
Rot. Bonds4

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

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile (PubChem CID 171301062) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
PubChem CID171301062
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
SMILESCCC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C15H20FN3O/c1-2-3-13(19-8-6-18-7-9-19)14-11(10-17)4-5-12(16)15(14)20/h4-5,13,18,20H,2-3,6-9H2,1H3/t13-/m1/s1
InChIKeyYDDBWUSNWAGEMX-CYBMUJFWSA-N
XLogP2.15
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.15
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

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 171301034
2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
The IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile (CID 171301062) is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile is CCC[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.
What is the InChIKey of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
The InChIKey is YDDBWUSNWAGEMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-2-3-13(19-8-6-18-7-9-19)14-11(10-17)4-5-12(16)15(14)20/h4-5,13,18,20H,2-3,6-9H2,1H3/t13-/m1/s1.
What are the key properties of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 2.15, 4 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-ylbutyl]benzonitrile is sourced from PubChem (CID 171301062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).