2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol

C17H25FN2O — CID 171162781

IUPAC2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
SMILESC=CCCCC[C@@H](c1cccc(F)c1O)N1CCNCC1
InChIInChI=1S/C17H25FN2O/c1-2-3-4-5-9-16(20-12-10-19-11-13-20)14-7-6-8-15(18)17(14)21/h2,6-8,16,19,21H,1,3-5,9-13H2/t16-/m0/s1
InChIKeySYRRVXPCKWSJIB-INIZCTEOSA-N
MW292.40 g/mol
LogP3.22
Rot. Bonds7

About 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol

2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol (PubChem CID 171162781) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
PubChem CID171162781
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
SMILESC=CCCCC[C@@H](c1cccc(F)c1O)N1CCNCC1
InChIInChI=1S/C17H25FN2O/c1-2-3-4-5-9-16(20-12-10-19-11-13-20)14-7-6-8-15(18)17(14)21/h2,6-8,16,19,21H,1,3-5,9-13H2/t16-/m0/s1
InChIKeySYRRVXPCKWSJIB-INIZCTEOSA-N
XLogP3.22
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612
1-[(1S)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171276987
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163168
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170282
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol?
The IUPAC name of 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol (CID 171162781) is 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol.
What is the SMILES notation for 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol?
The canonical SMILES for 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol is C=CCCCC[C@@H](c1cccc(F)c1O)N1CCNCC1.
What is the InChIKey of 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol?
The InChIKey is SYRRVXPCKWSJIB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-2-3-4-5-9-16(20-12-10-19-11-13-20)14-7-6-8-15(18)17(14)21/h2,6-8,16,19,21H,1,3-5,9-13H2/t16-/m0/s1.
What are the key properties of 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol?
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol has a molecular weight of 292.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol is sourced from PubChem (CID 171162781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).