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

C19H22BrCl2F3N2O2 — CID 171290705

IUPAC1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1Br.Cl.Cl
InChIInChI=1S/C19H20BrF3N2O2.2ClH/c1-26-17-7-4-14(12-16(17)20)18(25-10-8-24-9-11-25)13-2-5-15(6-3-13)27-19(21,22)23;;/h2-7,12,18,24H,8-11H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyNFZAFKZUMULDQU-JPKZNVRTSA-N
MW518.20 g/mol
LogP5.19
Rot. Bonds5

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

1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171290705) has the molecular formula C19H22BrCl2F3N2O2 and a molecular weight of 518.20 g/mol. Its IUPAC name is 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171290705
Molecular FormulaC19H22BrCl2F3N2O2
Molecular Weight518.20 g/mol
Exact Mass516.02
IUPAC Name1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCOc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1Br.Cl.Cl
InChIInChI=1S/C19H20BrF3N2O2.2ClH/c1-26-17-7-4-14(12-16(17)20)18(25-10-8-24-9-11-25)13-2-5-15(6-3-13)27-19(21,22)23;;/h2-7,12,18,24H,8-11H2,1H3;2*1H/t18-;;/m1../s1
InChIKeyNFZAFKZUMULDQU-JPKZNVRTSA-N
XLogP5.19
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.20
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
1-[(S)-(4-methoxy-3-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171282593
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171298662
1-[(R)-(2,6-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171287468
3-bromo-6-methoxy-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171298661
1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(4-bromo-3-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275243
1-[(R)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286916
1-[(R)-[4-(trifluoromethoxy)phenyl]-(2,4,6-trimethoxyphenyl)methyl]piperazine
CID 171287363

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171290705) is 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is COc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc1Br.Cl.Cl.
What is the InChIKey of 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is NFZAFKZUMULDQU-JPKZNVRTSA-N. The full InChI is InChI=1S/C19H20BrF3N2O2.2ClH/c1-26-17-7-4-14(12-16(17)20)18(25-10-8-24-9-11-25)13-2-5-15(6-3-13)27-19(21,22)23;;/h2-7,12,18,24H,8-11H2,1H3;2*1H/t18-;;/m1../s1.
What are the key properties of 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 518.20 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).