1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride

C15H21Cl2F3N2S — CID 171278996

IUPAC1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Sc1ccc([C@H](C2CC2)N2CCNCC2)cc1
InChIInChI=1S/C15H19F3N2S.2ClH/c16-15(17,18)21-13-5-3-12(4-6-13)14(11-1-2-11)20-9-7-19-8-10-20;;/h3-6,11,14,19H,1-2,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyIXAZFUVFMXHKMU-UTLKBRERSA-N
MW389.31 g/mol
LogP4.50
Rot. Bonds4

About 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171278996) has the molecular formula C15H21Cl2F3N2S and a molecular weight of 389.31 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171278996
Molecular FormulaC15H21Cl2F3N2S
Molecular Weight389.31 g/mol
Exact Mass388.08
IUPAC Name1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Sc1ccc([C@H](C2CC2)N2CCNCC2)cc1
InChIInChI=1S/C15H19F3N2S.2ClH/c16-15(17,18)21-13-5-3-12(4-6-13)14(11-1-2-11)20-9-7-19-8-10-20;;/h3-6,11,14,19H,1-2,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyIXAZFUVFMXHKMU-UTLKBRERSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-cyclopentyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171165271
1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165322
1-[(R)-cyclopropyl-(4-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171286878
1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171178431
1-[(1R)-2-fluoro-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine
CID 171182558
(2R)-2-piperazin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol;hydrochloride
CID 171174552
1-[(S)-cyclohexyl-(4-methylsulfanylphenyl)methyl]piperazine;dihydrochloride
CID 171281956
4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171285146
1-[(R)-cyclopropyl-[4-(difluoromethoxy)phenyl]methyl]piperazine
CID 171290872
1-[(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butyl]piperazine
CID 171170580
1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 171170586
1-[(R)-cyclopentyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171170921

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride (CID 171278996) is 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Sc1ccc([C@H](C2CC2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is IXAZFUVFMXHKMU-UTLKBRERSA-N. The full InChI is InChI=1S/C15H19F3N2S.2ClH/c16-15(17,18)21-13-5-3-12(4-6-13)14(11-1-2-11)20-9-7-19-8-10-20;;/h3-6,11,14,19H,1-2,7-10H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 389.31 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).