2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride

C13H17ClF2I2N2O2 — CID 171181463

IUPAC2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1
InChIInChI=1S/C13H16F2I2N2O2.ClH/c14-13(15,7-20)12(19-3-1-18-2-4-19)9-5-8(16)6-10(17)11(9)21;/h5-6,12,18,20-21H,1-4,7H2;1H/t12-;/m1./s1
InChIKeySABAVCOAFCQTMF-UTONKHPSSA-N
MW560.55 g/mol
LogP2.60
Rot. Bonds4

About 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride

2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride (PubChem CID 171181463) has the molecular formula C13H17ClF2I2N2O2 and a molecular weight of 560.55 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride
PubChem CID171181463
Molecular FormulaC13H17ClF2I2N2O2
Molecular Weight560.55 g/mol
Exact Mass559.90
IUPAC Name2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride
SMILESCl.OCC(F)(F)[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1
InChIInChI=1S/C13H16F2I2N2O2.ClH/c14-13(15,7-20)12(19-3-1-18-2-4-19)9-5-8(16)6-10(17)11(9)21;/h5-6,12,18,20-21H,1-4,7H2;1H/t12-;/m1./s1
InChIKeySABAVCOAFCQTMF-UTONKHPSSA-N
XLogP2.60
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-6-fluorophenol
CID 171175024
(3R)-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180577
2,6-dibromo-4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171175218
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride?
The IUPAC name of 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride (CID 171181463) is 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride is Cl.OCC(F)(F)[C@@H](c1cc(I)cc(I)c1O)N1CCNCC1.
What is the InChIKey of 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride?
The InChIKey is SABAVCOAFCQTMF-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16F2I2N2O2.ClH/c14-13(15,7-20)12(19-3-1-18-2-4-19)9-5-8(16)6-10(17)11(9)21;/h5-6,12,18,20-21H,1-4,7H2;1H/t12-;/m1./s1.
What are the key properties of 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride?
2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride has a molecular weight of 560.55 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4,6-diiodophenol;hydrochloride is sourced from PubChem (CID 171181463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).