1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride

C14H20Cl2FIN2 — CID 171296691

IUPAC1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FIN2.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)15;;/h2,4-5,10,14,17H,1,3,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyQODNLBKIBKYZGO-FMOMHUKBSA-N
MW433.14 g/mol
LogP3.80
Rot. Bonds4

About 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171296691) has the molecular formula C14H20Cl2FIN2 and a molecular weight of 433.14 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171296691
Molecular FormulaC14H20Cl2FIN2
Molecular Weight433.14 g/mol
Exact Mass432.00
IUPAC Name1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FIN2.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)15;;/h2,4-5,10,14,17H,1,3,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyQODNLBKIBKYZGO-FMOMHUKBSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.14
LogP ≤ 53.80
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
CID 171173178
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171296703
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171284066
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
CID 171167843
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171282867

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171296691) is 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is QODNLBKIBKYZGO-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H18FIN2.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)15;;/h2,4-5,10,14,17H,1,3,6-9H2;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 433.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).