2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

C13H15F3I2N2O — CID 171167840

IUPAC2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1c(I)cc([C@H](CC(F)(F)F)N2CCNCC2)cc1I
InChIInChI=1S/C13H15F3I2N2O/c14-13(15,16)7-11(20-3-1-19-2-4-20)8-5-9(17)12(21)10(18)6-8/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1
InChIKeyZCSYVGVOTBPFRY-NSHDSACASA-N
MW526.08 g/mol
LogP3.50
Rot. Bonds3

About 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol

2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (PubChem CID 171167840) has the molecular formula C13H15F3I2N2O and a molecular weight of 526.08 g/mol. Its IUPAC name is 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
PubChem CID171167840
Molecular FormulaC13H15F3I2N2O
Molecular Weight526.08 g/mol
Exact Mass525.92
IUPAC Name2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
SMILESOc1c(I)cc([C@H](CC(F)(F)F)N2CCNCC2)cc1I
InChIInChI=1S/C13H15F3I2N2O/c14-13(15,16)7-11(20-3-1-19-2-4-20)8-5-9(17)12(21)10(18)6-8/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1
InChIKeyZCSYVGVOTBPFRY-NSHDSACASA-N
XLogP3.50
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
CID 171173141
1-[(1R)-3,3,3-trifluoro-1-(4-iodophenyl)propyl]piperazine;dihydrochloride
CID 171303530
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2,6-diiodophenol;dihydrochloride
CID 171283888
1-[(1S)-3,3,3-trifluoro-1-(3-methylphenyl)propyl]piperazine
CID 171166539
1-[(1R)-1-(4-tert-butylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169001
2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283859
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171173148

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol (CID 171167840) is 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is Oc1c(I)cc([C@H](CC(F)(F)F)N2CCNCC2)cc1I.
What is the InChIKey of 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
The InChIKey is ZCSYVGVOTBPFRY-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F3I2N2O/c14-13(15,16)7-11(20-3-1-19-2-4-20)8-5-9(17)12(21)10(18)6-8/h5-6,11,19,21H,1-4,7H2/t11-/m0/s1.
What are the key properties of 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol?
2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol has a molecular weight of 526.08 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171167840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).