3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C14H21Cl2FN2O — CID 171285915

IUPAC3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19FN2O.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-5-4-11(18)10-13(12)15;;/h2,4-5,10,14,16,18H,1,3,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyWTWPGABAGLPAQE-FMOMHUKBSA-N
MW323.24 g/mol
LogP2.90
Rot. Bonds4

About 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171285915) has the molecular formula C14H21Cl2FN2O and a molecular weight of 323.24 g/mol. Its IUPAC name is 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171285915
Molecular FormulaC14H21Cl2FN2O
Molecular Weight323.24 g/mol
Exact Mass322.10
IUPAC Name3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19FN2O.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-5-4-11(18)10-13(12)15;;/h2,4-5,10,14,16,18H,1,3,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyWTWPGABAGLPAQE-FMOMHUKBSA-N
XLogP2.90
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171162953
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310658
3-fluoro-4-[(1S)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171308647
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171285915) is 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@H](c1ccc(O)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is WTWPGABAGLPAQE-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H19FN2O.2ClH/c1-2-3-14(17-8-6-16-7-9-17)12-5-4-11(18)10-13(12)15;;/h2,4-5,10,14,16,18H,1,3,6-9H2;2*1H/t14-;;/m1../s1.
What are the key properties of 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 323.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171285915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).