1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride

C15H22Cl2FIN2 — CID 171296703

IUPAC1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(I)cc1[C@@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H20FIN2.2ClH/c16-14-4-3-12(17)10-13(14)15(9-11-1-2-11)19-7-5-18-6-8-19;;/h3-4,10-11,15,18H,1-2,5-9H2;2*1H/t15-;;/m1../s1
InChIKeyWKXCPRWRQHCPFI-QCUBGVIVSA-N
MW447.16 g/mol
LogP4.02
Rot. Bonds4

About 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride

1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171296703) has the molecular formula C15H22Cl2FIN2 and a molecular weight of 447.16 g/mol. Its IUPAC name is 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171296703
Molecular FormulaC15H22Cl2FIN2
Molecular Weight447.16 g/mol
Exact Mass446.02
IUPAC Name1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(I)cc1[C@@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H20FIN2.2ClH/c16-14-4-3-12(17)10-13(14)15(9-11-1-2-11)19-7-5-18-6-8-19;;/h3-4,10-11,15,18H,1-2,5-9H2;2*1H/t15-;;/m1../s1
InChIKeyWKXCPRWRQHCPFI-QCUBGVIVSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.16
LogP ≤ 54.02
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)-2-cyclopropyl-1-(2,5-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171164206
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171169090
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786
1-[(1S)-3,3,3-trifluoro-1-(2-fluoro-5-iodophenyl)propyl]piperazine;hydrochloride
CID 171167843
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178
1-[(1R)-1-(2-fluoro-5-iodophenyl)pentyl]piperazine;dihydrochloride
CID 171308457
1-[(S)-cyclobutyl-(2-fluoro-5-iodophenyl)methyl]piperazine;hydrochloride
CID 171181497
1-[(1S)-1-(4-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171163073
1-[(S)-cyclohexyl-(2-fluoro-5-iodophenyl)methyl]piperazine;dihydrochloride
CID 171284076

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride (CID 171296703) is 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(I)cc1[C@@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is WKXCPRWRQHCPFI-QCUBGVIVSA-N. The full InChI is InChI=1S/C15H20FIN2.2ClH/c16-14-4-3-12(17)10-13(14)15(9-11-1-2-11)19-7-5-18-6-8-19;;/h3-4,10-11,15,18H,1-2,5-9H2;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 447.16 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-cyclopropyl-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).