2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C15H24Cl2FN3O — CID 171298512

IUPAC2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(F)c(N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)11-5-6-12(16)14(17)15(11)20;;/h2,5-6,13,18,20H,1,3-4,7-10,17H2;2*1H/t13-;;/m0../s1
InChIKeyKMHGCDQKQATRGF-GXKRWWSZSA-N
MW352.28 g/mol
LogP2.87
Rot. Bonds5

About 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171298512) has the molecular formula C15H24Cl2FN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171298512
Molecular FormulaC15H24Cl2FN3O
Molecular Weight352.28 g/mol
Exact Mass351.13
IUPAC Name2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(F)c(N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)11-5-6-12(16)14(17)15(11)20;;/h2,5-6,13,18,20H,1,3-4,7-10,17H2;2*1H/t13-;;/m0../s1
InChIKeyKMHGCDQKQATRGF-GXKRWWSZSA-N
XLogP2.87
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.87
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-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112
6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171302271
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171302070
2-amino-4-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298391
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
2-fluoro-4-methyl-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171298231
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612
1-[(1S)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171276987

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171298512) is 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1ccc(F)c(N)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is KMHGCDQKQATRGF-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H22FN3O.2ClH/c1-2-3-4-13(19-9-7-18-8-10-19)11-5-6-12(16)14(17)15(11)20;;/h2,5-6,13,18,20H,1,3-4,7-10,17H2;2*1H/t13-;;/m0../s1.
What are the key properties of 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 352.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171298512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).