3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride

C14H18Cl2FN3O — CID 171298799

IUPAC3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
SMILESC=C[C@@H](c1cc(C#N)cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H16FN3O.2ClH/c1-2-13(18-5-3-17-4-6-18)11-7-10(9-16)8-12(15)14(11)19;;/h2,7-8,13,17,19H,1,3-6H2;2*1H/t13-;;/m0../s1
InChIKeyNFOUPOLWQIDRRR-GXKRWWSZSA-N
MW334.22 g/mol
LogP2.38
Rot. Bonds3

About 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride

3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride (PubChem CID 171298799) has the molecular formula C14H18Cl2FN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
PubChem CID171298799
Molecular FormulaC14H18Cl2FN3O
Molecular Weight334.22 g/mol
Exact Mass333.08
IUPAC Name3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
SMILESC=C[C@@H](c1cc(C#N)cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H16FN3O.2ClH/c1-2-13(18-5-3-17-4-6-18)11-7-10(9-16)8-12(15)14(11)19;;/h2,7-8,13,17,19H,1,3-6H2;2*1H/t13-;;/m0../s1
InChIKeyNFOUPOLWQIDRRR-GXKRWWSZSA-N
XLogP2.38
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.38
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

2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300679
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171299518
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-fluoro-4-hydroxybenzonitrile;dihydrochloride
CID 171301305
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
2,4-dichloro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171272180
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride (CID 171298799) is 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride is C=C[C@@H](c1cc(C#N)cc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
The InChIKey is NFOUPOLWQIDRRR-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H16FN3O.2ClH/c1-2-13(18-5-3-17-4-6-18)11-7-10(9-16)8-12(15)14(11)19;;/h2,7-8,13,17,19H,1,3-6H2;2*1H/t13-;;/m0../s1.
What are the key properties of 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride has a molecular weight of 334.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171298799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).