1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride

C19H26Cl2F6N2 — CID 171280552

IUPAC1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc([C@H](C2CCCCC2)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F6N2.2ClH/c20-18(21,22)14-6-7-15(16(12-14)19(23,24)25)17(13-4-2-1-3-5-13)27-10-8-26-9-11-27;;/h6-7,12-13,17,26H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyFGTISTFPQTUUCM-RMRYJAPISA-N
MW467.33 g/mol
LogP6.09
Rot. Bonds3

About 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride

1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride (PubChem CID 171280552) has the molecular formula C19H26Cl2F6N2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
PubChem CID171280552
Molecular FormulaC19H26Cl2F6N2
Molecular Weight467.33 g/mol
Exact Mass466.14
IUPAC Name1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc([C@H](C2CCCCC2)N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F6N2.2ClH/c20-18(21,22)14-6-7-15(16(12-14)19(23,24)25)17(13-4-2-1-3-5-13)27-10-8-26-9-11-27;;/h6-7,12-13,17,26H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyFGTISTFPQTUUCM-RMRYJAPISA-N
XLogP6.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171170667
1-[(S)-cyclopentyl-[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 171166055
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
1-[(S)-[4-chloro-2-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171165357
1-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171167987
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride (CID 171280552) is 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1ccc([C@H](C2CCCCC2)N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The InChIKey is FGTISTFPQTUUCM-RMRYJAPISA-N. The full InChI is InChI=1S/C19H24F6N2.2ClH/c20-18(21,22)14-6-7-15(16(12-14)19(23,24)25)17(13-4-2-1-3-5-13)27-10-8-26-9-11-27;;/h6-7,12-13,17,26H,1-5,8-11H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride has a molecular weight of 467.33 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).