1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C20H25Cl2F3N2O — CID 171294878

IUPAC1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(C)c1.Cl.Cl
InChIInChI=1S/C20H23F3N2O.2ClH/c1-14-3-8-18(15(2)13-14)19(25-11-9-24-10-12-25)16-4-6-17(7-5-16)26-20(21,22)23;;/h3-8,13,19,24H,9-12H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyLKJWKCCSCWGEAS-JQDLGSOUSA-N
MW437.33 g/mol
LogP5.04
Rot. Bonds4

About 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171294878) has the molecular formula C20H25Cl2F3N2O and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171294878
Molecular FormulaC20H25Cl2F3N2O
Molecular Weight437.33 g/mol
Exact Mass436.13
IUPAC Name1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(C)c1.Cl.Cl
InChIInChI=1S/C20H23F3N2O.2ClH/c1-14-3-8-18(15(2)13-14)19(25-11-9-24-10-12-25)16-4-6-17(7-5-16)26-20(21,22)23;;/h3-8,13,19,24H,9-12H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyLKJWKCCSCWGEAS-JQDLGSOUSA-N
XLogP5.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275499
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280429
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817
1-[(R)-(3,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171286308
3,5-dimethyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272956
1-[(R)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171286633
4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
CID 171274039
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171294878) is 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cc1ccc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(C)c1.Cl.Cl.
What is the InChIKey of 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is LKJWKCCSCWGEAS-JQDLGSOUSA-N. The full InChI is InChI=1S/C20H23F3N2O.2ClH/c1-14-3-8-18(15(2)13-14)19(25-11-9-24-10-12-25)16-4-6-17(7-5-16)26-20(21,22)23;;/h3-8,13,19,24H,9-12H2,1-2H3;2*1H/t19-;;/m1../s1.
What are the key properties of 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 437.33 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).