4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C15H23Cl2FN2O — CID 171285748

IUPAC4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21FN2O.2ClH/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19;;/h3-4,10,14,17,19H,1,5-9H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyTUEDZWGFBSZKSC-FMOMHUKBSA-N
MW337.27 g/mol
LogP3.29
Rot. Bonds4

About 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171285748) has the molecular formula C15H23Cl2FN2O and a molecular weight of 337.27 g/mol. Its IUPAC name is 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171285748
Molecular FormulaC15H23Cl2FN2O
Molecular Weight337.27 g/mol
Exact Mass336.12
IUPAC Name4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21FN2O.2ClH/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19;;/h3-4,10,14,17,19H,1,5-9H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyTUEDZWGFBSZKSC-FMOMHUKBSA-N
XLogP3.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171288509
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171275277
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318
2-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171285748) is 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=C(C)C[C@H](c1cc(F)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is TUEDZWGFBSZKSC-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21FN2O.2ClH/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19;;/h3-4,10,14,17,19H,1,5-9H2,2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 337.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171285748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).