1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H19BrCl2F4N2O — CID 171276830

IUPAC1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H17BrF4N2O.2ClH/c19-14-9-13(10-15(20)11-14)17(25-7-5-24-6-8-25)12-1-3-16(4-2-12)26-18(21,22)23;;/h1-4,9-11,17,24H,5-8H2;2*1H/t17-;;/m0../s1
InChIKeyGQHBTAKLBOKWJD-RMRYJAPISA-N
MW506.17 g/mol
LogP5.32
Rot. Bonds4

About 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171276830) has the molecular formula C18H19BrCl2F4N2O and a molecular weight of 506.17 g/mol. Its IUPAC name is 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171276830
Molecular FormulaC18H19BrCl2F4N2O
Molecular Weight506.17 g/mol
Exact Mass504.00
IUPAC Name1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc(Br)cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H17BrF4N2O.2ClH/c19-14-9-13(10-15(20)11-14)17(25-7-5-24-6-8-25)12-1-3-16(4-2-12)26-18(21,22)23;;/h1-4,9-11,17,24H,5-8H2;2*1H/t17-;;/m0../s1
InChIKeyGQHBTAKLBOKWJD-RMRYJAPISA-N
XLogP5.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.17
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275874
1-[(R)-(5-bromo-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285546
1-[(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171283619
1-[(S)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trifluorophenyl)methyl]piperazine
CID 171277534
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
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
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171276830) is 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc(Br)cc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is GQHBTAKLBOKWJD-RMRYJAPISA-N. The full InChI is InChI=1S/C18H17BrF4N2O.2ClH/c19-14-9-13(10-15(20)11-14)17(25-7-5-24-6-8-25)12-1-3-16(4-2-12)26-18(21,22)23;;/h1-4,9-11,17,24H,5-8H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 506.17 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171276830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).