1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride

C13H18Cl2FIN2 — CID 171284066

IUPAC1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16FIN2.2ClH/c1-2-13(17-7-5-16-6-8-17)11-9-10(15)3-4-12(11)14;;/h2-4,9,13,16H,1,5-8H2;2*1H/t13-;;/m0../s1
InChIKeyNMUJOSSMYLAYKF-GXKRWWSZSA-N
MW419.11 g/mol
LogP3.41
Rot. Bonds3

About 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171284066) has the molecular formula C13H18Cl2FIN2 and a molecular weight of 419.11 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171284066
Molecular FormulaC13H18Cl2FIN2
Molecular Weight419.11 g/mol
Exact Mass417.99
IUPAC Name1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16FIN2.2ClH/c1-2-13(17-7-5-16-6-8-17)11-9-10(15)3-4-12(11)14;;/h2-4,9,13,16H,1,5-8H2;2*1H/t13-;;/m0../s1
InChIKeyNMUJOSSMYLAYKF-GXKRWWSZSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
1-[(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171167887
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
1-[(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine
CID 171173290
1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171296703
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171284085
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
CID 171167843

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride (CID 171284066) is 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is NMUJOSSMYLAYKF-GXKRWWSZSA-N. The full InChI is InChI=1S/C13H16FIN2.2ClH/c1-2-13(17-7-5-16-6-8-17)11-9-10(15)3-4-12(11)14;;/h2-4,9,13,16H,1,5-8H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 419.11 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).