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

C14H18ClF3I2N2O — CID 171173148

IUPAC2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1c(I)cc(I)cc1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17F3I2N2O.ClH/c15-14(16,17)2-1-12(21-5-3-20-4-6-21)10-7-9(18)8-11(19)13(10)22;/h7-8,12,20,22H,1-6H2;1H/t12-;/m1./s1
InChIKeyGYDYVRVFAUMBIW-UTONKHPSSA-N
MW576.57 g/mol
LogP4.31
Rot. Bonds4

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

2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171173148) has the molecular formula C14H18ClF3I2N2O and a molecular weight of 576.57 g/mol. Its IUPAC name is 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171173148
Molecular FormulaC14H18ClF3I2N2O
Molecular Weight576.57 g/mol
Exact Mass575.91
IUPAC Name2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCl.Oc1c(I)cc(I)cc1[C@@H](CCC(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H17F3I2N2O.ClH/c15-14(16,17)2-1-12(21-5-3-20-4-6-21)10-7-9(18)8-11(19)13(10)22;/h7-8,12,20,22H,1-6H2;1H/t12-;/m1./s1
InChIKeyGYDYVRVFAUMBIW-UTONKHPSSA-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
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
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-5-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303191
2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride
CID 171181463
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908
1-[(1R)-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171303885
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1R)-4,4,4-trifluoro-1-(3-iodophenyl)butyl]piperazine;dihydrochloride
CID 171303909
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171173148) is 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is Cl.Oc1c(I)cc(I)cc1[C@@H](CCC(F)(F)F)N1CCNCC1.
What is the InChIKey of 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is GYDYVRVFAUMBIW-UTONKHPSSA-N. The full InChI is InChI=1S/C14H17F3I2N2O.ClH/c15-14(16,17)2-1-12(21-5-3-20-4-6-21)10-7-9(18)8-11(19)13(10)22;/h7-8,12,20,22H,1-6H2;1H/t12-;/m1./s1.
What are the key properties of 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride?
2,4-diiodo-6-[(1R)-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 2,4-diiodo-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171173148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).