1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H20Cl2F3IN2O — CID 171293335

IUPAC1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2cccc(I)c2)N2CCNCC2)cc1
InChIInChI=1S/C18H18F3IN2O.2ClH/c19-18(20,21)25-16-6-4-13(5-7-16)17(24-10-8-23-9-11-24)14-2-1-3-15(22)12-14;;/h1-7,12,17,23H,8-11H2;2*1H/t17-;;/m1../s1
InChIKeyFDOPBRKRNQOKNP-ZEECNFPPSA-N
MW535.18 g/mol
LogP5.03
Rot. Bonds4

About 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171293335) has the molecular formula C18H20Cl2F3IN2O and a molecular weight of 535.18 g/mol. Its IUPAC name is 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171293335
Molecular FormulaC18H20Cl2F3IN2O
Molecular Weight535.18 g/mol
Exact Mass533.99
IUPAC Name1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2cccc(I)c2)N2CCNCC2)cc1
InChIInChI=1S/C18H18F3IN2O.2ClH/c19-18(20,21)25-16-6-4-13(5-7-16)17(24-10-8-23-9-11-24)14-2-1-3-15(22)12-14;;/h1-7,12,17,23H,8-11H2;2*1H/t17-;;/m1../s1
InChIKeyFDOPBRKRNQOKNP-ZEECNFPPSA-N
XLogP5.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.18
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171285826
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
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-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171291474
1-[(R)-1,3-benzodioxol-5-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171297109
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171293335) is 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2cccc(I)c2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is FDOPBRKRNQOKNP-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H18F3IN2O.2ClH/c19-18(20,21)25-16-6-4-13(5-7-16)17(24-10-8-23-9-11-24)14-2-1-3-15(22)12-14;;/h1-7,12,17,23H,8-11H2;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 535.18 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-iodophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171293335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).