1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride

C15H24Cl2FIN2 — CID 171304933

IUPAC1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FIN2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)13-10-12(17)4-5-14(13)16;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m1../s1
InChIKeyPRJSZVMOASKODC-JYBLBTNZSA-N
MW449.18 g/mol
LogP4.27
Rot. Bonds4

About 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304933) has the molecular formula C15H24Cl2FIN2 and a molecular weight of 449.18 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304933
Molecular FormulaC15H24Cl2FIN2
Molecular Weight449.18 g/mol
Exact Mass448.03
IUPAC Name1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FIN2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)13-10-12(17)4-5-14(13)16;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m1../s1
InChIKeyPRJSZVMOASKODC-JYBLBTNZSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-2-methyl-1-(2,4,5-trifluorophenyl)butyl]piperazine
CID 171305480
1-[(1S)-1-(2,4-difluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305031
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
1-[(1S)-2-methyl-1-(2,3,5-trifluorophenyl)butyl]piperazine
CID 171305310
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-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171304933) is 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is PRJSZVMOASKODC-JYBLBTNZSA-N. The full InChI is InChI=1S/C15H22FIN2.2ClH/c1-3-11(2)15(19-8-6-18-7-9-19)13-10-12(17)4-5-14(13)16;;/h4-5,10-11,15,18H,3,6-9H2,1-2H3;2*1H/t11?,15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 449.18 g/mol, XLogP of 4.27, 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)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).