2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C18H17F3I2N2O2 — CID 171296503

IUPAC2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESOc1c(I)cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1I
InChIInChI=1S/C18H17F3I2N2O2/c19-18(20,21)27-13-3-1-11(2-4-13)16(25-7-5-24-6-8-25)12-9-14(22)17(26)15(23)10-12/h1-4,9-10,16,24,26H,5-8H2/t16-/m1/s1
InChIKeyRDRUXSJTAMWKCH-MRXNPFEDSA-N
MW604.15 g/mol
LogP4.49
Rot. Bonds4

About 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171296503) has the molecular formula C18H17F3I2N2O2 and a molecular weight of 604.15 g/mol. Its IUPAC name is 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171296503
Molecular FormulaC18H17F3I2N2O2
Molecular Weight604.15 g/mol
Exact Mass603.93
IUPAC Name2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESOc1c(I)cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1I
InChIInChI=1S/C18H17F3I2N2O2/c19-18(20,21)27-13-3-1-11(2-4-13)16(25-7-5-24-6-8-25)12-9-14(22)17(26)15(23)10-12/h1-4,9-10,16,24,26H,5-8H2/t16-/m1/s1
InChIKeyRDRUXSJTAMWKCH-MRXNPFEDSA-N
XLogP4.49
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.15
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272277
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171293335
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171291752
2-methoxy-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171294269

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171296503) is 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is Oc1c(I)cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1I.
What is the InChIKey of 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is RDRUXSJTAMWKCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17F3I2N2O2/c19-18(20,21)27-13-3-1-11(2-4-13)16(25-7-5-24-6-8-25)12-9-14(22)17(26)15(23)10-12/h1-4,9-10,16,24,26H,5-8H2/t16-/m1/s1.
What are the key properties of 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 604.15 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171296503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).