1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

C19H20Cl2F6N2O — CID 171285826

IUPAC1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2ccc(C(F)(F)F)cc2)N2CCNCC2)cc1
InChIInChI=1S/C19H18F6N2O.2ClH/c20-18(21,22)15-5-1-13(2-6-15)17(27-11-9-26-10-12-27)14-3-7-16(8-4-14)28-19(23,24)25;;/h1-8,17,26H,9-12H2;2*1H/t17-;;/m0../s1
InChIKeyXFEMFUFFVALNDQ-RMRYJAPISA-N
MW477.28 g/mol
LogP5.44
Rot. Bonds4

About 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171285826) has the molecular formula C19H20Cl2F6N2O and a molecular weight of 477.28 g/mol. Its IUPAC name is 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171285826
Molecular FormulaC19H20Cl2F6N2O
Molecular Weight477.28 g/mol
Exact Mass476.09
IUPAC Name1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Oc1ccc([C@H](c2ccc(C(F)(F)F)cc2)N2CCNCC2)cc1
InChIInChI=1S/C19H18F6N2O.2ClH/c20-18(21,22)15-5-1-13(2-6-15)17(27-11-9-26-10-12-27)14-3-7-16(8-4-14)28-19(23,24)25;;/h1-8,17,26H,9-12H2;2*1H/t17-;;/m0../s1
InChIKeyXFEMFUFFVALNDQ-RMRYJAPISA-N
XLogP5.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275299
1-[(S)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287926
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286779
1-[(R)-(2,6-difluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171289581
1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292758
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292369
1-[(R)-(4-propan-2-yloxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280875
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (CID 171285826) is 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Oc1ccc([C@H](c2ccc(C(F)(F)F)cc2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is XFEMFUFFVALNDQ-RMRYJAPISA-N. The full InChI is InChI=1S/C19H18F6N2O.2ClH/c20-18(21,22)15-5-1-13(2-6-15)17(27-11-9-26-10-12-27)14-3-7-16(8-4-14)28-19(23,24)25;;/h1-8,17,26H,9-12H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 477.28 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[4-(trifluoromethoxy)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).