2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol

C15H22FN3O — CID 171298391

IUPAC2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@@H](c1cc(F)cc(N)c1O)N1CCNCC1
InChIInChI=1S/C15H22FN3O/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-11(16)10-13(17)15(12)20/h2,9-10,14,18,20H,1,3-8,17H2/t14-/m0/s1
InChIKeyQBNHTIOVEQETQB-AWEZNQCLSA-N
MW279.36 g/mol
LogP2.03
Rot. Bonds5

About 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol

2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol (PubChem CID 171298391) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol.

Molecular Properties

Compound Name2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
PubChem CID171298391
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
SMILESC=CCC[C@@H](c1cc(F)cc(N)c1O)N1CCNCC1
InChIInChI=1S/C15H22FN3O/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-11(16)10-13(17)15(12)20/h2,9-10,14,18,20H,1,3-8,17H2/t14-/m0/s1
InChIKeyQBNHTIOVEQETQB-AWEZNQCLSA-N
XLogP2.03
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
6-amino-3-bromo-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300030
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300750
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
1-[(1R)-1-(4-fluoro-2-methylphenyl)pent-4-enyl]piperazine
CID 171287903
1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
CID 171274875

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
The IUPAC name of 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol (CID 171298391) is 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol.
What is the SMILES notation for 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
The canonical SMILES for 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol is C=CCC[C@@H](c1cc(F)cc(N)c1O)N1CCNCC1.
What is the InChIKey of 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
The InChIKey is QBNHTIOVEQETQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-11(16)10-13(17)15(12)20/h2,9-10,14,18,20H,1,3-8,17H2/t14-/m0/s1.
What are the key properties of 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol?
2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol has a molecular weight of 279.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol is sourced from PubChem (CID 171298391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).