1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride

C13H18ClF2IN2 — CID 171180808

IUPAC1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
SMILESCl.FC(F)C[C@@H](c1ccccc1I)N1CCNCC1
InChIInChI=1S/C13H17F2IN2.ClH/c14-13(15)9-12(18-7-5-17-6-8-18)10-3-1-2-4-11(10)16;/h1-4,12-13,17H,5-9H2;1H/t12-;/m0./s1
InChIKeyYVBPNAVBLZIZHW-YDALLXLXSA-N
MW402.65 g/mol
LogP3.31
Rot. Bonds4

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

1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride (PubChem CID 171180808) has the molecular formula C13H18ClF2IN2 and a molecular weight of 402.65 g/mol. Its IUPAC name is 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
PubChem CID171180808
Molecular FormulaC13H18ClF2IN2
Molecular Weight402.65 g/mol
Exact Mass402.02
IUPAC Name1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
SMILESCl.FC(F)C[C@@H](c1ccccc1I)N1CCNCC1
InChIInChI=1S/C13H17F2IN2.ClH/c14-13(15)9-12(18-7-5-17-6-8-18)10-3-1-2-4-11(10)16;/h1-4,12-13,17H,5-9H2;1H/t12-;/m0./s1
InChIKeyYVBPNAVBLZIZHW-YDALLXLXSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.65
LogP ≤ 53.31
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)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine
CID 171177405
1-[(1R)-2-fluoro-1-(2-iodophenyl)ethyl]piperazine
CID 131345100
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177496
1-[(1R)-3-fluoro-1-(2-iodophenyl)propyl]piperazine
CID 171172200
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171181349
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1S)-1-(2-iodophenyl)butyl]piperazine
CID 171280679
1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
CID 171177676
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1S)-3,3-difluoro-1-(4-phenylphenyl)propyl]piperazine;hydrochloride
CID 171180179
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride (CID 171180808) is 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride is Cl.FC(F)C[C@@H](c1ccccc1I)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride?
The InChIKey is YVBPNAVBLZIZHW-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F2IN2.ClH/c14-13(15)9-12(18-7-5-17-6-8-18)10-3-1-2-4-11(10)16;/h1-4,12-13,17H,5-9H2;1H/t12-;/m0./s1.
What are the key properties of 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride?
1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride has a molecular weight of 402.65 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride is sourced from PubChem (CID 171180808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).