2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride

C17H26ClFN2O — CID 171168203

IUPAC2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
SMILESC=CCCCC[C@H](c1ccc(O)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C17H25FN2O.ClH/c1-2-3-4-5-6-16(20-11-9-19-10-12-20)14-7-8-17(21)15(18)13-14;/h2,7-8,13,16,19,21H,1,3-6,9-12H2;1H/t16-;/m1./s1
InChIKeyQQJAAXATGCXDKU-PKLMIRHRSA-N
MW328.86 g/mol
LogP3.65
Rot. Bonds7

About 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride

2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride (PubChem CID 171168203) has the molecular formula C17H26ClFN2O and a molecular weight of 328.86 g/mol. Its IUPAC name is 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
PubChem CID171168203
Molecular FormulaC17H26ClFN2O
Molecular Weight328.86 g/mol
Exact Mass328.17
IUPAC Name2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
SMILESC=CCCCC[C@H](c1ccc(O)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C17H25FN2O.ClH/c1-2-3-4-5-6-16(20-11-9-19-10-12-20)14-7-8-17(21)15(18)13-14;/h2,7-8,13,16,19,21H,1,3-6,9-12H2;1H/t16-;/m1./s1
InChIKeyQQJAAXATGCXDKU-PKLMIRHRSA-N
XLogP3.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
2-fluoro-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162839
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
2-fluoro-4-[(1S)-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171162748
1-[(1R)-1-(4-bromo-3-fluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171287878
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine
CID 171165023
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride?
The IUPAC name of 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride (CID 171168203) is 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride.
What is the SMILES notation for 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride?
The canonical SMILES for 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride is C=CCCCC[C@H](c1ccc(O)c(F)c1)N1CCNCC1.Cl.
What is the InChIKey of 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride?
The InChIKey is QQJAAXATGCXDKU-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H25FN2O.ClH/c1-2-3-4-5-6-16(20-11-9-19-10-12-20)14-7-8-17(21)15(18)13-14;/h2,7-8,13,16,19,21H,1,3-6,9-12H2;1H/t16-;/m1./s1.
What are the key properties of 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride?
2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride has a molecular weight of 328.86 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride is sourced from PubChem (CID 171168203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).