1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

C15H24Cl2FIN2 — CID 171284085

IUPAC1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FIN2.2ClH/c1-15(2,3)14(19-8-6-18-7-9-19)12-10-11(17)4-5-13(12)16;;/h4-5,10,14,18H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyKODMKYJFROQVJA-FMOMHUKBSA-N
MW449.18 g/mol
LogP4.27
Rot. Bonds2

About 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171284085) has the molecular formula C15H24Cl2FIN2 and a molecular weight of 449.18 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171284085
Molecular FormulaC15H24Cl2FIN2
Molecular Weight449.18 g/mol
Exact Mass448.03
IUPAC Name1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCC(C)(C)[C@@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FIN2.2ClH/c1-15(2,3)14(19-8-6-18-7-9-19)12-10-11(17)4-5-13(12)16;;/h4-5,10,14,18H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyKODMKYJFROQVJA-FMOMHUKBSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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-[(1R)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine
CID 171173264
(3S)-3-(2-fluoro-5-iodophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181489
1-[(1S)-2,2-dimethyl-1-(2,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171280381
1-[(1S)-1-(2-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273226
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
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-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389
1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171284066

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171284085) is 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is CC(C)(C)[C@@H](c1cc(I)ccc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is KODMKYJFROQVJA-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H22FIN2.2ClH/c1-15(2,3)14(19-8-6-18-7-9-19)12-10-11(17)4-5-13(12)16;;/h4-5,10,14,18H,6-9H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-fluoro-5-iodophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 449.18 g/mol, XLogP of 4.27, 2 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)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).