2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride

C12H16ClFI2N2O — CID 171182787

IUPAC2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
SMILESCl.Oc1c(I)cc(I)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15FI2N2O.ClH/c13-7-11(17-3-1-16-2-4-17)9-5-8(14)6-10(15)12(9)18;/h5-6,11,16,18H,1-4,7H2;1H/t11-;/m0./s1
InChIKeyPKZGHWLHKIAZRU-MERQFXBCSA-N
MW512.53 g/mol
LogP2.94
Rot. Bonds3

About 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride

2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride (PubChem CID 171182787) has the molecular formula C12H16ClFI2N2O and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
PubChem CID171182787
Molecular FormulaC12H16ClFI2N2O
Molecular Weight512.53 g/mol
Exact Mass511.90
IUPAC Name2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
SMILESCl.Oc1c(I)cc(I)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15FI2N2O.ClH/c13-7-11(17-3-1-16-2-4-17)9-5-8(14)6-10(15)12(9)18;/h5-6,11,16,18H,1-4,7H2;1H/t11-;/m0./s1
InChIKeyPKZGHWLHKIAZRU-MERQFXBCSA-N
XLogP2.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171173148
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309738
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309737
2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride
CID 171181463
1-[(1R)-2-fluoro-1-(2-fluoro-5-iodophenyl)ethyl]piperazine;dihydrochloride
CID 171284070
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
CID 171173141
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
CID 171181716

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride?
The IUPAC name of 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride (CID 171182787) is 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride is Cl.Oc1c(I)cc(I)cc1[C@H](CF)N1CCNCC1.
What is the InChIKey of 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride?
The InChIKey is PKZGHWLHKIAZRU-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15FI2N2O.ClH/c13-7-11(17-3-1-16-2-4-17)9-5-8(14)6-10(15)12(9)18;/h5-6,11,16,18H,1-4,7H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride?
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride has a molecular weight of 512.53 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride is sourced from PubChem (CID 171182787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).