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

C14H16FN3O — CID 171301038

IUPAC4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C14H16FN3O/c1-2-12(18-7-5-17-6-8-18)13-10(9-16)3-4-11(15)14(13)19/h2-4,12,17,19H,1,5-8H2/t12-/m1/s1
InChIKeyWSEOEKJJCLCQLS-GFCCVEGCSA-N
MW261.30 g/mol
LogP1.54
Rot. Bonds3

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

4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile (PubChem CID 171301038) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
PubChem CID171301038
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C14H16FN3O/c1-2-12(18-7-5-17-6-8-18)13-10(9-16)3-4-11(15)14(13)19/h2-4,12,17,19H,1,5-8H2/t12-/m1/s1
InChIKeyWSEOEKJJCLCQLS-GFCCVEGCSA-N
XLogP1.54
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 171301034
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-3-hydroxybenzonitrile;dihydrochloride
CID 171298586
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171301062
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297640
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The IUPAC name of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile (CID 171301038) is 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile is C=C[C@H](c1c(C#N)ccc(F)c1O)N1CCNCC1.
What is the InChIKey of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The InChIKey is WSEOEKJJCLCQLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-12(18-7-5-17-6-8-18)13-10(9-16)3-4-11(15)14(13)19/h2-4,12,17,19H,1,5-8H2/t12-/m1/s1.
What are the key properties of 4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.54, 3 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-ylprop-2-enyl]benzonitrile is sourced from PubChem (CID 171301038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).