2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

C14H18ClF3I2N2O — CID 171167835

IUPAC2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1c(I)cc([C@H](CCC(F)(F)F)N2CCNCC2)cc1I
InChIInChI=1S/C14H17F3I2N2O.ClH/c15-14(16,17)2-1-12(21-5-3-20-4-6-21)9-7-10(18)13(22)11(19)8-9;/h7-8,12,20,22H,1-6H2;1H/t12-;/m0./s1
InChIKeyNZASKXJBLZBUDL-YDALLXLXSA-N
MW576.57 g/mol
LogP4.31
Rot. Bonds4

About 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride

2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171167835) has the molecular formula C14H18ClF3I2N2O and a molecular weight of 576.57 g/mol. Its IUPAC name is 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171167835
Molecular FormulaC14H18ClF3I2N2O
Molecular Weight576.57 g/mol
Exact Mass575.91
IUPAC Name2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1c(I)cc([C@H](CCC(F)(F)F)N2CCNCC2)cc1I
InChIInChI=1S/C14H17F3I2N2O.ClH/c15-14(16,17)2-1-12(21-5-3-20-4-6-21)9-7-10(18)13(22)11(19)8-9;/h7-8,12,20,22H,1-6H2;1H/t12-;/m0./s1
InChIKeyNZASKXJBLZBUDL-YDALLXLXSA-N
XLogP4.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.31
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)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167840
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-2,6-diiodophenol
CID 171173141
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171173148
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164426
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171167835) is 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is Cl.Oc1c(I)cc([C@H](CCC(F)(F)F)N2CCNCC2)cc1I.
What is the InChIKey of 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is NZASKXJBLZBUDL-YDALLXLXSA-N. The full InChI is InChI=1S/C14H17F3I2N2O.ClH/c15-14(16,17)2-1-12(21-5-3-20-4-6-21)9-7-10(18)13(22)11(19)8-9;/h7-8,12,20,22H,1-6H2;1H/t12-;/m0./s1.
What are the key properties of 2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride has a molecular weight of 576.57 g/mol, XLogP of 4.31, 4 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)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171167835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).