4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol

C13H17FI2N2O — CID 171173141

IUPAC4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
SMILESOc1c(I)cc([C@@H](CCF)N2CCNCC2)cc1I
InChIInChI=1S/C13H17FI2N2O/c14-2-1-12(18-5-3-17-4-6-18)9-7-10(15)13(19)11(16)8-9/h7-8,12,17,19H,1-6H2/t12-/m1/s1
InChIKeyYXIGJAMBVFEROK-GFCCVEGCSA-N
MW490.10 g/mol
LogP2.91
Rot. Bonds4

About 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol

4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol (PubChem CID 171173141) has the molecular formula C13H17FI2N2O and a molecular weight of 490.10 g/mol. Its IUPAC name is 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol.

Molecular Properties

Compound Name4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
PubChem CID171173141
Molecular FormulaC13H17FI2N2O
Molecular Weight490.10 g/mol
Exact Mass489.94
IUPAC Name4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
SMILESOc1c(I)cc([C@@H](CCF)N2CCNCC2)cc1I
InChIInChI=1S/C13H17FI2N2O/c14-2-1-12(18-5-3-17-4-6-18)9-7-10(15)13(19)11(16)8-9/h7-8,12,17,19H,1-6H2/t12-/m1/s1
InChIKeyYXIGJAMBVFEROK-GFCCVEGCSA-N
XLogP2.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.10
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
5-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171168463
2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167840
1-[(1S)-1-(3,5-difluorophenyl)-3-fluoropropyl]piperazine
CID 171164456
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913
1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2,6-diiodophenol;dihydrochloride
CID 171283888
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283859
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171163905
1-[(1R)-3-fluoro-1-(3-methylphenyl)propyl]piperazine
CID 171171813

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol?
The IUPAC name of 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol (CID 171173141) is 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol.
What is the SMILES notation for 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol?
The canonical SMILES for 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol is Oc1c(I)cc([C@@H](CCF)N2CCNCC2)cc1I.
What is the InChIKey of 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol?
The InChIKey is YXIGJAMBVFEROK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17FI2N2O/c14-2-1-12(18-5-3-17-4-6-18)9-7-10(15)13(19)11(16)8-9/h7-8,12,17,19H,1-6H2/t12-/m1/s1.
What are the key properties of 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol?
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol has a molecular weight of 490.10 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol is sourced from PubChem (CID 171173141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).