1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

C19H21Cl2F5N2O — CID 171280429

IUPAC1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(F)c1F.Cl.Cl
InChIInChI=1S/C19H19F5N2O.2ClH/c1-12-2-7-15(17(21)16(12)20)18(26-10-8-25-9-11-26)13-3-5-14(6-4-13)27-19(22,23)24;;/h2-7,18,25H,8-11H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyBEUJGEQDMINWOT-NTEVMMBTSA-N
MW459.29 g/mol
LogP5.01
Rot. Bonds4

About 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171280429) has the molecular formula C19H21Cl2F5N2O and a molecular weight of 459.29 g/mol. Its IUPAC name is 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171280429
Molecular FormulaC19H21Cl2F5N2O
Molecular Weight459.29 g/mol
Exact Mass458.10
IUPAC Name1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(F)c1F.Cl.Cl
InChIInChI=1S/C19H19F5N2O.2ClH/c1-12-2-7-15(17(21)16(12)20)18(26-10-8-25-9-11-26)13-3-5-14(6-4-13)27-19(22,23)24;;/h2-7,18,25H,8-11H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyBEUJGEQDMINWOT-NTEVMMBTSA-N
XLogP5.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171294878
1-[(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171285875
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
1-[(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171275817
3-bromo-2-fluoro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171299860
1-[(S)-(2-bromo-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171275499
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-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171280429) is 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c(F)c1F.Cl.Cl.
What is the InChIKey of 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is BEUJGEQDMINWOT-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H19F5N2O.2ClH/c1-12-2-7-15(17(21)16(12)20)18(26-10-8-25-9-11-26)13-3-5-14(6-4-13)27-19(22,23)24;;/h2-7,18,25H,8-11H2,1H3;2*1H/t18-;;/m0../s1.
What are the key properties of 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 459.29 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,3-difluoro-4-methylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).