1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride

C17H26Cl2FIN2 — CID 171284076

IUPAC1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(I)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24FIN2.2ClH/c18-16-7-6-14(19)12-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h6-7,12-13,17,20H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyVDHULJOHDWRYEH-RMRYJAPISA-N
MW475.22 g/mol
LogP4.80
Rot. Bonds3

About 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride (PubChem CID 171284076) has the molecular formula C17H26Cl2FIN2 and a molecular weight of 475.22 g/mol. Its IUPAC name is 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
PubChem CID171284076
Molecular FormulaC17H26Cl2FIN2
Molecular Weight475.22 g/mol
Exact Mass474.05
IUPAC Name1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(I)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24FIN2.2ClH/c18-16-7-6-14(19)12-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h6-7,12-13,17,20H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyVDHULJOHDWRYEH-RMRYJAPISA-N
XLogP4.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.22
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
CID 171181497
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
1-[(R)-cyclohexyl-(2-fluoro-5-methylphenyl)methyl]piperazine;hydrochloride
CID 171169463
1-[(R)-cyclobutyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289675
1-[(R)-cyclohexyl-(2-fluoro-5-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171292805
1-[(R)-(4-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288703
1-[(S)-cyclohexyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164946
1-[(R)-cyclopropyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289674
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171284101
1-[(R)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296721
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride (CID 171284076) is 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(I)cc1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride?
The InChIKey is VDHULJOHDWRYEH-RMRYJAPISA-N. The full InChI is InChI=1S/C17H24FIN2.2ClH/c18-16-7-6-14(19)12-15(16)17(13-4-2-1-3-5-13)21-10-8-20-9-11-21;;/h6-7,12-13,17,20H,1-5,8-11H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride has a molecular weight of 475.22 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).