1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride

C13H16ClF4IN2 — CID 171167843

IUPAC1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(I)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15F4IN2.ClH/c14-11-2-1-9(18)7-10(11)12(8-13(15,16)17)20-5-3-19-4-6-20;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyRHWZWTNPTCMUAZ-YDALLXLXSA-N
MW438.63 g/mol
LogP3.75
Rot. Bonds3

About 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride

1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride (PubChem CID 171167843) has the molecular formula C13H16ClF4IN2 and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
PubChem CID171167843
Molecular FormulaC13H16ClF4IN2
Molecular Weight438.63 g/mol
Exact Mass438.00
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(I)cc1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H15F4IN2.ClH/c14-11-2-1-9(18)7-10(11)12(8-13(15,16)17)20-5-3-19-4-6-20;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyRHWZWTNPTCMUAZ-YDALLXLXSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.75
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)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163680
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
1-[(1R)-3,3,3-trifluoro-1-(2,3,4-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303690
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171296703
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786
1-[(1S)-1-(2,4-difluorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302360
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride (CID 171167843) is 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride is Cl.Fc1ccc(I)cc1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride?
The InChIKey is RHWZWTNPTCMUAZ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15F4IN2.ClH/c14-11-2-1-9(18)7-10(11)12(8-13(15,16)17)20-5-3-19-4-6-20;/h1-2,7,12,19H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride?
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride has a molecular weight of 438.63 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).