1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride

C15H21ClFIN2 — CID 171181497

IUPAC1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(I)cc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20FIN2.ClH/c16-14-5-4-12(17)10-13(14)15(11-2-1-3-11)19-8-6-18-7-9-19;/h4-5,10-11,15,18H,1-3,6-9H2;1H/t15-;/m0./s1
InChIKeyHRLWUOQMZKDZPC-RSAXXLAASA-N
MW410.70 g/mol
LogP3.60
Rot. Bonds3

About 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride

1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride (PubChem CID 171181497) has the molecular formula C15H21ClFIN2 and a molecular weight of 410.70 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
PubChem CID171181497
Molecular FormulaC15H21ClFIN2
Molecular Weight410.70 g/mol
Exact Mass410.04
IUPAC Name1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(I)cc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H20FIN2.ClH/c16-14-5-4-12(17)10-13(14)15(11-2-1-3-11)19-8-6-18-7-9-19;/h4-5,10-11,15,18H,1-3,6-9H2;1H/t15-;/m0./s1
InChIKeyHRLWUOQMZKDZPC-RSAXXLAASA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride 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)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
CID 171284076
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
1-[(R)-cyclobutyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289675
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(R)-cyclopropyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289674
1-[(S)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180538
1-[(R)-cyclohexyl-(2-fluoro-5-methylphenyl)methyl]piperazine;hydrochloride
CID 171169463
1-[(R)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171288701
1-[(S)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171179117
1-[(S)-cyclobutyl-(2,3,4-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171179692
1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171296703

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride (CID 171181497) is 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride is Cl.Fc1ccc(I)cc1[C@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride?
The InChIKey is HRLWUOQMZKDZPC-RSAXXLAASA-N. The full InChI is InChI=1S/C15H20FIN2.ClH/c16-14-5-4-12(17)10-13(14)15(11-2-1-3-11)19-8-6-18-7-9-19;/h4-5,10-11,15,18H,1-3,6-9H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride?
1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride has a molecular weight of 410.70 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).